|
Nordite-(La) |
 |
Bakakin V V, Belov N V, Borisov S V, Solovyeva L P |
 |
American Mineralogist 55 (1970) 1167-1181 |
|
The crystal structure of nordite and its relationship to melilite and |
|
datolite-gadolinite |
|
_database_code_amcsd 0000207 |
|
14.27 5.16 19.45 90 90 90 Pcca |
|
atom x y z Biso |
|
Na1 0 0 0 2.05 |
|
Na2 .0696 .0125 .1693 2.10 |
|
Sr .25 0 .0217 .06 |
|
La .25 0 .3194 .39 |
|
Zn .25 .5 .1687 .91 |
|
Si1 .0980 .4542 .0623 .61 |
|
Si2 .1019 .5433 .2747 .46 |
|
Si3 .1116 .5516 -.0819 .31 |
|
O1 .9955 .3389 .0811 .84 |
|
O2 .1701 .2995 .1101 .70 |
|
O3 .1172 .3537 -.0131 1.49 |
|
O4 .1019 .7640 .0672 1.64 |
|
O5 0 .6366 .25 1.28 |
|
O6 .1783 .7090 .2321 .83 |
|
O7 .1221 .6503 .3532 1.00 |
|
O8 .1178 .2392 .2714 1.26 |
|
O9 .1857 .2226 .4173 1.11 |
|
|
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|
|   |
|
Wollastonite-2M |
| |
Mamedov K S, Belov N V |
|   |
Doklady Akademii Nauk SSSR 107 (1956) 463-466 |
|
The crystal structure of wollastonite |
|
_database_code_amcsd 0012435 |
|
15.36 7.285 7.084 90 95.4 90 P2_1/a |
|
atom x y z Biso |
|
Ca1 .25 .375 0 .6 |
|
Ca2 .602 .375 .263 .6 |
|
Ca3 .602 .875 .263 .6 |
|
Si1 .406 .080 .232 .6 |
|
Si2 .406 .670 .232 .6 |
|
Si3 .300 .375 .443 .6 |
|
O1 .297 .375 .667 .6 |
|
O2 .297 .875 .667 .6 |
|
O3 .345 .125 .047 .6 |
|
O4 .345 .625 .047 .6 |
|
O5 .507 .125 .229 .6 |
|
O6 .507 .625 .229 .6 |
|
O7 .362 .198 .406 .6 |
|
O8 .362 .552 .406 .6 |
|
O9 .406 .875 .232 .6 |
|
|
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|
|   |
|
Chkalovite |
 |
Pyatenko Y A, Bokii G B, Belov N V |
|   |
Doklady Akademii Nauk SSSR 108 (1956) 1077-1080 |
|
The X-ray analysis of the crystal structure of chkalovite |
|
_database_code_amcsd 0012436 |
|
21.1 21.1 6.87 90 90 90 Fddd |
|
atom x y z |
|
Be1 0 0 0 |
|
Be2 0 .33 0 |
|
Si1 .346 0 0 |
|
Si2 .071 .093 .25 |
|
Na1 .154 0 0 |
|
Na2 .071 .093 .75 |
|
O1 .125 .125 .125 |
|
O2 .04 .03 .16 |
|
O3 .03 .13 .37 |
|
O4 .13 .06 .37 |
|
O5 .2 .04 .66 |
|
|
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|
|   |
|
Epididymite |
 |
Pobedimskaya E A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 129 (1959) 900-903 |
|
The crystal structure of epididymite: a new type of infinite |
|
silicooxygenous chains |
|
_database_code_amcsd 0012437 |
|
12.66 7.34 13.48 90 90 90 Pnam |
|
atom x y z |
|
Na1 .194 .167 .492 |
|
Be1 .025 .210 .017 |
|
Si1 .167 .500 .150 |
|
Si2 .334 .207 .142 |
|
Si3 .152 .860 .132 |
|
O1 .400 .225 .050 |
|
O2 .117 .483 .250 |
|
O3 .384 .130 .250 |
|
O4 .075 .017 .075 |
|
O5 .117 .900 .250 |
|
O6 .075 .410 .075 |
|
O7 .278 .400 .150 |
|
O8 .200 .684 .095 |
|
O9 .267 .010 .125 |
|
OH10 .060 .234 .580 |
|
|
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|
|   |
|
Batisite |
 |
Nikitin A V, Belov N V |
|   |
Doklady Akademii Nauk SSSR 146 (1962) 1401-1403 |
|
Crystal structure of batisite, Na2BaTi2Si4O14 = Na2BaTi2O2[Si4O12] |
|
_database_code_amcsd 0012440 |
|
10.40 13.85 8.10 90 90 90 *Ima2 |
|
.25 .25 0 |
|
atom x y z |
|
Na1 .25 .25 .484 |
|
Na2 .5 .072 .528 |
|
Ba 0 .002 0 |
|
Ti1 0 .220 .2831 |
|
Ti2 0 .220 .784 |
|
Si1 .278 .105 .195 |
|
Si2 .278 .104 .798 |
|
O1 .367 .182 .727 |
|
O2 .128 .115 .740 |
|
O3 .334 .001 .793 |
|
O4 .128 .103 .293 |
|
O5 .367 .190 .312 |
|
O6 .292 .092 .032 |
|
O7 0 .200 .523 |
|
O8 0 .215 .033 |
|
|
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|
|   |
|
Wohlerite |
 |
Shibaeva R I, Belov N V |
|   |
Doklady Akademii Nauk SSSR 146 (1963) 897-900 |
|
Crystal structure of wohlerite, Ca2Na(Zr,Nb)[Si2O7](OH)2 |
|
_database_code_amcsd 0012441 |
|
10.80 10.26 7.26 90 108.95 90 P2_1 |
|
atom x y z occ Biso |
|
Na1 .128 .065 .682 .91 |
|
Na2 .369 .925 .055 .91 |
|
Ca1 .345 .306 .031 .91 |
|
Ca2 .152 .696 .200 .91 |
|
Ca3 .369 .931 .563 .91 |
|
Ca4 .152 .696 .690 .91 |
|
Zr1 .345 .306 .548 .5 .91 |
|
Nb1 .345 .306 .548 .5 .91 |
|
Zr2 .128 .065 .193 .5 .91 |
|
Nb2 .128 .065 .193 .5 .91 |
|
Si1 .063 .384 .185 .91 |
|
Si2 .083 .375 .630 .91 |
|
Si3 .433 .618 .615 .91 |
|
Si4 .433 .639 .059 .91 |
|
O1 .033 .377 .386 .91 |
|
O2 .433 .624 .848 .91 |
|
O3 .005 .252 .089 .91 |
|
O4 .001 .257 .645 .91 |
|
O5 .005 .512 .086 .91 |
|
O6 .000 .512 .650 .91 |
|
O7 .233 .385 .250 .91 |
|
O8 .227 .383 .696 .91 |
|
O9 .461 .480 .625 .91 |
|
O10 .460 .480 .117 .91 |
|
O11 .469 .244 .392 .91 |
|
O12 .457 .240 .796 .91 |
|
O13 .290 .667 .500 .91 |
|
O14 .290 .667 .043 .91 |
|
OH1 .225 .150 .975 .91 |
|
OH2 .250 .100 .467 .91 |
|
OH3 .223 .894 .721 .91 |
|
F .229 .894 .241 .91 |
|
|
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|
|   |
|
Kainosite-(Y) |
 |
Volodina G F, Rumanova I M, Belov N V |
|   |
Doklady Akademii Nauk SSSR 149 (1963) 173-175 |
|
Crystal structure of kaynozite Ca2(Y,Tr)2[Si4O12]CO3*H2O |
|
Note: z(O3) adjusted to match reported bond lengths |
|
_database_code_amcsd 0012442 |
|
12.93 14.30 6.73 90 90 90 Pmnb |
|
atom x y z |
|
Ca .078 .452 .299 |
|
Y .057 .218 .113 |
|
Si1 .129 .145 .609 |
|
Si2 .129 .430 .836 |
|
C .25 .126 .115 |
|
O1 .113 .032 .560 |
|
O2 .061 .171 .795 |
|
O3 .103 .217 .437 |
|
O4 .25 .163 .645 |
|
O5 .052 .416 .645 |
|
O6 .112 .360 .010 |
|
O7 .25 .426 .783 |
|
O8 .168 .082 .100 |
|
O9 .25 .215 .140 |
|
O10 .25 .372 .342 |
|
|
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|
|   |
|
Bafertisite |
 |
Guan Y S, Simonov V I, Belov N V |
|   |
Doklady Akademii Nauk SSSR 149 (1963) 1416-1419 |
|
The crystal structure of bafertisite BaFe2TiO[Si2O7](OH)2 |
|
_database_code_amcsd 0012443 |
|
10.6 13.64 12.47 90 119.5 90 Cm |
|
atom x y z Biso |
|
Ba1 .116 0 .462 .8 |
|
Ba2 .616 0 .462 .8 |
|
Ba3 .404 .244 .525 .8 |
|
Fe1 .005 0 .983 .8 |
|
Fe2 .505 0 .983 .8 |
|
Fe3 .255 .125 .996 .8 |
|
Fe4 .755 .125 .996 .8 |
|
Fe5 .005 .246 .988 .8 |
|
Ti1 .008 0 .707 .8 |
|
Ti2 .508 0 .707 .8 |
|
Ti3 .006 .224 .274 .8 |
|
Si1 .232 .110 .242 .8 |
|
Si2 .732 .110 .242 .8 |
|
Si3 .284 .139 .748 .8 |
|
Si4 .784 .139 .748 .8 |
|
O1 .272 0 .277 .8 |
|
O2 .772 0 .277 .8 |
|
O3 .156 .124 .093 .8 |
|
O4 .393 .174 .310 .8 |
|
O5 .157 .132 .308 .8 |
|
O6 .656 .124 .093 .8 |
|
O7 .893 .174 .310 .8 |
|
O8 .657 .132 .308 .8 |
|
O9 .208 .25 .715 .8 |
|
O10 .123 .095 .677 .8 |
|
O11 .371 .124 .683 .8 |
|
O12 .364 .132 .895 .8 |
|
O13 .623 .095 .677 .8 |
|
O14 .871 .124 .683 .8 |
|
O15 .864 .132 .895 .8 |
|
O16 .104 0 .875 .8 |
|
O17 .604 0 .875 .8 |
|
O18 .392 .25 .113 .8 |
|
OH19 .901 0 .517 .8 |
|
OH20 .401 0 .517 .8 |
|
OH21 .147 .224 .472 .8 |
|
OH22 .392 0 .072 .8 |
|
OH23 .892 0 .072 .8 |
|
OH24 .115 .25 .913 .8 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Babefphite |
 |
Shashkin D N, Simonov M A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 176 (1967) 1392-1395 |
|
Crystal structure of babepfite BaBePO4F = Ba(Be,P)2O4F |
|
_database_code_amcsd 0012446 |
|
6.93 16.740 6.93 90 90 90 Fdd2 |
|
atom x y z occ Biso |
|
Ba 0 0 0 .7 |
|
P .004 .083 .505 .5 .7 |
|
Be .004 .083 .505 .5 .7 |
|
O1 .046 .155 .63 .5 .7 |
|
O2 0 0 .598 .7 |
|
O3 -.204 .095 .37 .5 .7 |
|
O4 .167 .078 .34 .5 .7 |
|
F .167 .078 .34 .5 .7 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Vimsite |
 |
Shashkin D P, Simonov M A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 182 (1968) 821-824 |
|
Crystal structure of a new natural borate vimsite Ca[B2O2(OH)4] |
|
_database_code_amcsd 0012447 |
|
10.02 9.71 4.440 90 92 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .208 .25 .92 |
|
B .209 .070 .813 .92 |
|
O1 .165 .048 .114 .92 |
|
OH2 .359 .084 .799 .92 |
|
OH3 .142 .201 .705 .92 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Dellaite |
 |
Ganiev R M, Ilyukhin V V, Belov N V |
|   |
Doklady Akademii Nauk SSSR 190 (1970) 831-834 |
|
Crystal structure of cement phase Y=Ca6[Si2O7][SiO4](OH)2 |
|
Locality: synthetic |
|
_database_code_amcsd 0012449 |
|
6.85 6.95 12.9 90.75 97.33 98.25 P-1 |
|
atom x y z Biso |
|
Ca1 .082 .194 .103 .17 |
|
Ca2 .192 .206 .489 .17 |
|
Ca3 .315 .191 .876 .17 |
|
Ca4 .560 .034 .321 .17 |
|
Ca5 .894 .468 .291 .17 |
|
Ca6 .595 .477 .703 .17 |
|
Si1 .618 .291 .098 .17 |
|
Si2 .809 .285 .885 .17 |
|
Si3 .715 .299 .509 .17 |
|
O1 .614 .490 .166 .17 |
|
O2 .394 .188 .053 .17 |
|
O3 .615 .184 .806 .17 |
|
O4 .747 .153 .174 .17 |
|
O5 .988 .149 .910 .17 |
|
OH6 .229 .165 .300 .17 |
|
O7 .850 .130 .486 .17 |
|
OH8 .192 .210 .685 .17 |
|
O9 .530 .215 .565 .17 |
|
O10 .743 .336 .999 .17 |
|
O11 .643 .368 .393 .17 |
|
O12 .836 .482 .581 .17 |
|
O13 .112 .510 .170 .17 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Calciborite |
 |
Shashkin D N, Simonov M A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 195 (1970) 345-348 |
|
Crystal structure of calciborite CaB2O4=Ca2[BO3BO]2 |
|
_database_code_amcsd 0012450 |
|
8.38 13.82 5.006 90 90 90 Pccn |
|
atom x y z Biso |
|
Ca .386 .143 .123 .56 |
|
B1 .537 .139 .624 .56 |
|
B2 .742 .052 .365 .56 |
|
O1 .391 .185 .633 .56 |
|
O2 .742 -.009 .114 .56 |
|
O3 .596 .112 .365 .56 |
|
O4 .885 .112 .378 .56 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Frolovite |
 |
Egorov-Tismenko Y K, Gushchina A E, Shashkin D N, Simonov M A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 202 (1972) 78-80 |
|
The crystal structure of frolovite CaB2O4(H2O)4 = Ca(B(OH)4)2 |
|
_database_code_amcsd 0012451 |
|
7.80 5.70 7.95 108.5 101.5 108.5 P-1 |
|
atom x y z Biso |
|
Ca .238 .016 .189 .60 |
|
B1 .028 .407 .234 .84 |
|
B2 .448 .326 .712 .31 |
|
OH1 .065 .703 .299 .71 |
|
OH2 .085 .297 .067 .62 |
|
OH3 .141 .367 .385 .81 |
|
OH4 .186 .783 .832 .83 |
|
OH5 .242 .143 .682 .91 |
|
OH6 .426 .738 .162 .87 |
|
OH7 .470 .231 .528 .51 |
|
OH8 .488 .618 .810 .76 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Chkalovite |
 |
Simonov M A, Egorov-Tismenko Y K, Belov N V |
|   |
Doklady Akademii Nauk SSSR 225 (1975) 1319-1322 |
|
Utochnennaya kristallicheskaya struktura chkalovita Na2Be[Si2O6] |
|
_database_code_amcsd 0012452 |
|
21.129 6.881 21.1880 90 90 90 Fdd2 |
|
atom x y z Biso |
|
Na1 0 0 .5116 1.04 |
|
Na2 0 0 .1402 .95 |
|
Na3 .1732 .0047 .0306 .87 |
|
Na4 .1582 .0112 .6646 .74 |
|
Be1 .1685 .018 .8259 .39 |
|
Be2 0 0 .3649 .53 |
|
Si1 0 0 0 .16 |
|
Si2 0 .5 .1601 .14 |
|
Si3 .1500 .0124 .1754 .15 |
|
Si4 .1837 .5068 .0118 .15 |
|
O1 .0143 .1886 .7076 .51 |
|
O2 .1111 .0852 .1154 .50 |
|
O3 .1890 .2014 .2038 .53 |
|
O4 .1509 .2050 .4816 .48 |
|
O5 .2226 .0697 .5728 .42 |
|
O6 .1883 .1997 .8703 .42 |
|
O7 .1167 .0843 .7713 .41 |
|
O8 .0179 .1883 .0406 .38 |
|
O9 .0546 .0808 .4128 .41 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Hexahydroborite |
 |
Simonov M A, Yamnova N A, Kazanskaya E V, Egorov-Tismenko Yu K, Belov N V |
|   |
Doklady Akademii Nauk SSSR 228 (1976) 1337-1340 |
|
Crystal structure of Ca(B(OH)4)2(H2O)2 |
|
Note: Data is transformed from 1st setting to 2nd setting |
|
_database_code_amcsd 0012453 |
|
8.006 6.649 8.012 90 104.21 90 P2/a |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .75 -.0314 0 .86 .00327 .00486 .00431 0 .0011 0 |
|
B .9313 -.7292 .8188 .97 .00352 .00458 .00468 .0007 -.0002 .0001 |
|
O1 .8698 -.5229 .7785 1.45 .00618 .00514 .00775 .0000 .0015 .0002 |
|
O2 .9665 -.7774 .0076 1.24 .00610 .00689 .00418 -.0017 .0009 .0000 |
|
O3 .0982 -.7510 .7756 1.23 .00365 .00808 .00596 -.0013 .0008 .0013 |
|
O4 .8073 -.8829 .7344 1.25 .00506 .00650 .00530 -.0022 .0000 -.0010 |
|
O5 .9564 -.2111 .5788 1.88 .00809 .01283 .00613 .0005 .0013 .0012 |
|
H1 .293 -.149 .339 8.3 |
|
H2 .420 -.767 .344 5.4 |
|
H3 .011 -.678 .081 6.2 |
|
H4 .068 -.674 .379 8.3 |
|
H5 .103 -.886 .381 8.2 |
|
H6 .235 -.510 .216 4.4 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Epididymite-potassian |
| |
Naumova I S, Pobedimskaya E A, Pushcharovskii D Yu, Belov N V |
|
Altukhova Yu N |
|   |
Doklady Akademii Nauk SSSR 229 (1976) 856-859 |
|
Crystal structure of synthetic K2Be2Si6O15 of the epidimite group |
|
Locality: synthetic |
|
Note: c-cell edge altered to reproduce bond lengths |
|
_database_code_amcsd 0012454 |
|
7.485 15.453 11.418 90 90 90 Cmc2_1 |
|
atom x y z Biso |
|
K1 .5 .2818 .3619 2.48 |
|
K2 .5 .3987 .084 .93 |
|
Be1 .1489 .3798 .2275 .26 |
|
Si1 .2117 .2095 .1336 .61 |
|
Si2 .2046 .0556 .3103 .4 |
|
Si3 0 .3497 .4659 .32 |
|
Si4 0 .4545 .0009 .52 |
|
O1 .322 .2 .0109 .67 |
|
O2 .2583 .1291 .2164 1.35 |
|
O3 .3245 .0764 .4296 .85 |
|
O4 .2701 .2958 .1945 .72 |
|
O5 .2704 .4623 .2631 1.16 |
|
O6 0 .216 .0948 2.36 |
|
O7 0 .4063 .1283 .68 |
|
O8 0 .0715 .3518 .13 |
|
O9 0 .3542 .332 .52 |
|
O10 0 .4409 .5256 .95 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Traskite |
 |
Malinovskii Yu A, Pobedimskaya E A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 229 (1976) 1101-1104 |
|
Crystal structure of traskite |
|
Note: y(OH1) and z(OH1) adjusted to match reported bond lengths |
|
_database_code_amcsd 0012455 |
|
17.89 17.89 12.33 90 90 120 P-6m2 |
|
atom x y z occ |
|
Ba1 -.2207 .2207 .243 |
|
Ba2 .4222 -.4222 .5 |
|
Ba3 .3515 .3618 0 |
|
Ba4 .5694 -.5694 .5 |
|
Ba5 .2034 -.2034 .238 |
|
TiA 2/3 1/3 .271 |
|
FeB 1/3 2/3 .240 |
|
CaC 1/3 2/3 0 |
|
FeD .4007 .4062 .297 2/3 |
|
TiD .4007 .4062 .297 1/3 |
|
Si1 .569 -.569 .139 |
|
Si2 .440 -.440 .128 |
|
Si3 .092 .358 .5 |
|
Si4 .736 .098 .5 |
|
O1 .318 .418 .395 |
|
O2 .272 .267 .5 |
|
O3 .833 -.833 .5 |
|
O4 .169 -.169 .5 |
|
O5 .403 .311 .385 |
|
O6 .571 -.571 0 |
|
O7 .472 .095 .179 |
|
O8 .387 -.387 .136 |
|
O9 .447 -.447 0 |
|
O10 .377 .466 .185 |
|
O11 .617 -.617 .172 |
|
Cl1 .185 -.185 0 |
|
Cl2 .791 -.791 0 |
|
OH1 .289 .283 .241 |
|
OH2 .285 -.285 .388 |
|
OH3 .715 -.715 .382 |
|
OH4 .509 -.509 .361 |
|
Wat1 .878 -.878 .246 |
|
Wat2 .088 -.088 0 |
|
Wat3 .864 -.864 0 |
|
Wat4 0 0 .5 |
|
Wat5 0 0 0 |
|
|
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|
|   |
|
Uralborite |
 |
Simonov M A, Egorov-Tismenko Y K, Belov N V |
|   |
Doklady Akademii Nauk SSSR 234 (1977) 822-825 |
|
Accurate crystal structure of uralborite, Ca2[B4O4(OH)8] |
|
_database_code_amcsd 0012456 |
|
6.927 9.836 12.331 90 90 97.81 P2_1/n |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .30116 .23861 .74017 .65 .003291 .001685 .001134 .000037 .000000 -.000021 |
|
Ca2 .28021 .86440 .59960 .62 .003291 .001711 .000986 .000037 -.000118 -.000062 |
|
B1 .2575 .3361 .9924 .68 .003344 .002080 .001069 .000523 .000000 .000083 |
|
B2 .1757 .5203 .8475 .62 .003397 .001474 .001118 .000374 .000414 .000312 |
|
B3 .3146 .7657 .8350 .67 .003503 .001948 .001118 .000299 .000000 .000083 |
|
B4 .4008 .5956 .6953 .67 .003503 .001474 .001348 .000374 -.000118 .000166 |
|
O1 .1320 .4077 .9256 .76 .002973 .002343 .001430 -.000224 -.000325 .000770 |
|
O2 .4124 .2770 .9297 .78 .004087 .002396 .001233 .000561 .000295 -.000333 |
|
O3 .2439 .6493 .9047 .62 .004140 .001422 .000888 -.000299 .000177 .000000 |
|
O4 .4261 .8772 .9004 .85 .004618 .001975 .001480 -.000374 -.000355 -.000229 |
|
O5 .0924 .0649 .8486 .76 .003291 .001896 .001677 .000561 -.000798 .000062 |
|
O6 .1475 .8230 .7806 .73 .003822 .001948 .001266 .000636 -.000148 .000187 |
|
O7 .3166 .4861 .7661 .63 .003450 .001343 .001167 .000000 .000355 .000146 |
|
O8 .4445 .7279 .7510 .62 .003344 .001343 .001348 -.000075 .000591 -.000042 |
|
O9 .4836 .0369 .7072 .67 .002973 .001764 .001398 .000262 .000502 .000000 |
|
O10 .2686 .6129 .6011 1.04 .005945 .002922 .001480 .000598 .000857 .000354 |
|
O11 .1501 .0745 .5803 .87 .004034 .002659 .001381 .000486 .000768 .000811 |
|
O12 .3619 .2821 .5460 .87 .005308 .002027 .001348 -.000710 -.000177 -.000749 |
|
H1 .135 .905 .810 3.8 |
|
H2 .030 .084 .582 4.6 |
|
H3 .054 .288 .475 3.1 |
|
H4 .018 .506 .268 5.1 |
|
H5 .154 .590 .448 6.5 |
|
H6 .095 .087 .906 6.0 |
|
H7 .025 .241 .050 5.7 |
|
H8 .191 .540 .594 8.2 |
|
|
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|
|   |
|
Willemite |
 |
Simonov M A, Sandomirskii P A, Egorov-Tismenko Yu K, Belov N V |
|   |
Doklady Akademii Nauk SSSR 237 (1977) 581-584 |
|
The crystal structure of willemite Zn2[SiO4] |
|
Locality: Franklin, New Jersey, USA |
|
_database_code_amcsd 0018743 |
|
13.971 13.971 9.334 90 90 120 R-3 |
|
atom x y z Biso |
|
Zn1 .1916 .2087 .5844 .66 |
|
Zn2 .1921 .2155 .9185 .72 |
|
Si .1963 .2118 .2510 .71 |
|
O1 .1267 .2085 .1082 .85 |
|
O2 .1295 .2059 .3955 .77 |
|
O3 .1100 .2175 .7496 .80 |
|
O4 .3165 .3215 .2493 .99 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Zwieselite |
 |
Yakubovich O V, Simonov M A, Matvienko E N, Belov N V |
|   |
Doklady Akademii Nauk SSSR 238 (1978) 576-579 |
|
The crystal structure of the synthetic finite Fe-term of the series triplite - |
|
zwieselite Fe2(PO4)F |
|
_database_code_amcsd 0012458 |
|
11.999 9.890 6.489 90 90 107.72 I2/a |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe1 .19092 .19415 .97691 .00823 .00633 .01038 .00304 .00304 .00076 |
|
Fe2 .09267 .44905 .14738 .00911 .00734 .00569 .00316 -.00088 -.00101 |
|
P .07663 .38279 .65836 .00468 .00569 .00506 .00228 .00000 .00000 |
|
O1 .0563 .4763 .8347 .01329 .01329 .00696 .00924 -.00038 -.00304 |
|
O2 .9614 .2669 .6079 .00899 .00747 .01177 .00101 -.00291 .00088 |
|
O3 .1709 .3137 .7161 .00810 .01329 .01025 .00861 .00202 .00228 |
|
O4 .1190 .4808 .4688 .01203 .00886 .00569 .00329 .00050 .00164 |
|
F .2664 .3727 .1444 .01633 .02913 .02431 -.00493 .00266 -.01557 |
|
|
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|
|   |
|
Sakhaite |
 |
Yakubovich O V, Egorov-Tismenko Y K, Simonov M A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 239 (1978) 1103-1106 |
|
Crystal structure of natural sakhaite Ca3Mg[BO3]2[CO3]*0.36H2O |
|
_database_code_amcsd 0012459 |
|
14.685 14.685 14.685 90 90 90 F4_132 |
|
atom x y z occ Biso |
|
Ca .2489 0 0 1.54 |
|
Mg .125 .125 .125 .2 |
|
B .351 .351 .351 1 |
|
C .636 .636 .636 .5 2 |
|
O1 .157 .045 .634 .5 2.7 |
|
O2 .265 .118 .127 1.7 |
|
Wat3 0 .5 0 .75 9 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Lithiophosphate |
 |
Bondareva O S, Simonov M A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 240 (1978) 75-77 |
|
The crystal structure of the synthetic analogue of the lithiophospate |
|
gamma-Li3PO4 |
|
Note: this is the quenchable high-temperature form |
|
_database_code_amcsd 0012460 |
|
4.926 6.129 10.483 90 90 90 Pcmn |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Li1 .303 .5013 .1635 1.00 .014424 .005324 .001820 .000000 .000000 0 |
|
Li2 .206 .75 .4233 1.1 .019575 .004659 .002047 0 -.000968 0 |
|
P .3088 .25 .4114 .37 .003503 .002662 .000864 0 .000145 0 |
|
O1 .2038 .0445 .3417 .70 .008860 .003993 .001410 -.001656 0 -.000584 |
|
O2 .2941 .25 .0500 .65 .011333 .004060 .000796 0 -.000968 0 |
|
O3 .1193 .75 .0900 .63 .005151 .004659 .001592 0 -.000484 0 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Natisite |
 |
Egorov-Tismenko Y K, Simonov M A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 240 (1978) 78-80 |
|
The refinement of the crystal structure of the synthetic sodium titanosilicate |
|
Na2(TiO)[SiO4] |
|
Note: B11(Na) corrected |
|
_database_code_amcsd 0012461 |
|
6.485 6.485 5.0987 90 90 90 P4/nmm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .25 .25 .5 1.03 .006301 .006301 .009520 .000892 .002571 .002571 |
|
Ti .5 0 .9345 .20 .000951 .000951 .002693 0 0 0 |
|
Si 0 0 0 .23 .000832 .000832 .003462 0 0 0 |
|
O1 .2060 0 .8168 .52 .002259 .003032 .006347 0 0 .000227 |
|
O2 .5 0 .269 .73 .005826 .005826 .003270 0 0 0 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Ferrotychite |
 |
Malinovskii Yu A, Baturin S V, Belov N V |
|   |
Doklady Akademii Nauk SSSR 249 (1979) 1365-1368 |
|
The crystal structure of Fe-tychite |
|
_database_code_amcsd 0012463 |
|
13.962 13.962 13.962 90 90 90 *Fd3 |
|
.125 .125 .125 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .90822 .125 .125 1.42 .001231 .002129 .002244 .000000 .000000 .000846 |
|
Fe .5 .5 .5 .56 .000731 .000731 .000731 -.000026 -.000026 -.000026 |
|
S .125 .125 .125 .85 .001064 .001064 .001064 .000000 .000000 .000000 |
|
C .28077 .28077 .28077 .66 .000846 .000846 .000846 .000000 .000000 .000000 |
|
O1 .93631 .93631 .93631 1.41 .001808 .001808 .001808 -.000333 -.000333 -.000333 |
|
O2 .22233 .26721 .35078 .94 .001206 .001590 .001000 .000000 .000372 .000218 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Aktashite |
 |
Kaplunik L N, Pobedimskaya E A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 251 (1980) 96-98 |
|
Kristallicheskaya struktura aktashimita Cu6Hg3As4S12 |
|
_database_code_amcsd 0012465 |
|
13.730 13.730 9.329 90 90 120 R3 |
|
atom x y z Biso |
|
Hg .310 .2263 .0273 1.93 |
|
Cu1 .076 .2921 .0222 1.02 |
|
Cu2 .3915 .552 .0372 .98 |
|
As, .5610 .178 .0192 .75 |
|
As2 0 0 0 .21 |
|
S1 .3729 .0899 .104 .45 |
|
S2 .4579 .428 .0852 .38 |
|
S3 .1186 .1561 .1271 .65 |
|
S4 .2036 .475 .1153 .54 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Gorgeyite |
 |
Mukhtarova N N, Kalinin V R, Rastsvetaeva R K, Ilyukhin V V, Belov N V |
|   |
Doklady Akademii Nauk SSSR 252 (1980) 102-105 |
|
Crystal structure of gorgeyite K2Ca5(SO4)6*H2O |
|
_database_code_amcsd 0012466 |
|
17.519 18.252 6.840 90 90 113.33 B2/b |
|
atom x y z Biso |
|
K .06662 .08944 .10865 1.70 |
|
Ca1 .14857 .48314 .42274 .57 |
|
Ca2 .28210 .20681 .37465 .59 |
|
Ca3 .5 .25 .08789 .63 |
|
S1 .36792 .08811 .41503 .54 |
|
S2 .42453 .38308 .09998 .52 |
|
S3 .21580 .34618 .38849 .50 |
|
O1 .10118 .42389 .1067 1.13 |
|
O2 .13631 .34132 .4722 1.07 |
|
O3 .41207 .17381 .3614 1.10 |
|
O4 .38070 .03539 .2693 1.05 |
|
O5 .27828 .07444 .4247 .94 |
|
O6 .20250 .28060 .2256 1.14 |
|
O7 .26207 .42879 .3288 .99 |
|
O8 .39780 .31376 .2344 1.12 |
|
O9 .14414 .12189 .4669 1.01 |
|
O10 .23774 .17762 .0397 .99 |
|
O11 .44686 .45739 .2109 1.24 |
|
O12 .00564 .11918 .4841 1.00 |
|
Wat13 0 .25 .2308 2.48 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Kalborsite |
 |
Malinovskii Y A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 252 (1980) 611-615 |
|
Crystal structure of kalborsite |
|
_database_code_amcsd 0012467 |
|
9.851 9.851 13.060 90 90 90 P-42_1c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K1 0 0 .2479 .004637 .004302 .001964 .001237 0 0 |
|
K2 .2196 .2182 .0639 .002499 .006647 .002067 .000335 .000389 .000155 |
|
Al .1549 .3901 .3134 .000309 .001520 .000762 .001030 .000466 -.000369 |
|
Si1 .3860 .1587 .3067 .000696 .002267 .001070 -.000464 .000253 -.000233 |
|
Si2 0 .5 .0057 .001778 .001056 .000835 .000824 0 0 |
|
O1 .3026 .2998 .3163 .005462 -.000464 .002404 .000206 -.001069 .000505 |
|
O2 .0905 .4027 .4384 .006956 .006234 .000689 .002241 .001865 -.000466 |
|
O3 .4017 .0974 .4222 .004070 .003632 .001129 .003091 .000466 .001302 |
|
O4 .3113 .0484 .2325 .001675 .001623 .001686 .000773 -.000505 -.001768 |
|
O5 .0431 .3051 .2302 .004972 .003839 .003225 -.000953 .000311 -.000933 |
|
B 0 0 .5 .002834 .002550 .001671 0 0 0 |
|
Oh6 .4446 .3936 .0625 .005822 .003143 .004881 .003066 -.000136 -.000874 |
|
Cl 0 0 0 .004019 .004148 .002301 0 0 0 |
|
H .051 .122 .564 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Kovdorskite |
 |
Ovchinnikov V E, Soloveva L P, Pudovkina Z V, Kapustin Yu L, Belov N V |
|   |
Doklady Akademii Nauk SSSR 255 (1980) 351-354 |
|
The crystal structure of kovdorskite Mg2(PO4)(OH)*3(H2O) |
|
_database_code_amcsd 0012469 |
|
10.35 12.90 4.73 90 102.0 90 P2_1/a |
|
atom x y z Biso |
|
Mg1 .1541 .4882 .0500 .67 |
|
Mg2 .9964 .2886 .9339 .63 |
|
P .2196 .3214 .5962 .47 |
|
O1 .3493 .2661 .5864 .71 |
|
O2 .1380 .2463 .7295 .85 |
|
O3 .1388 .3521 .2873 .91 |
|
O4 .2560 .4192 .7905 .94 |
|
OH5 .9797 .4351 .7720 .83 |
|
Wat6 .1659 .6467 .8735 1.14 |
|
Wat7 .3228 .5328 .3604 1.28 |
|
Wat8 .9861 .1532 .1657 1.44 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Leucosphenite |
 |
Malinovskii Yu A, Yamnova N A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 257 (1981) 1128-1132 |
|
The refined crystal structure of the leucosphenite |
|
_database_code_amcsd 0012470 |
|
9.814 16.851 7.210 90 93.35 90 C2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba 0 0 0 .74 .001927 .000775 .003426 .001015 .000000 -.000227 |
|
Na1 .5 .22182 .5 1.37 .003568 .001373 .004198 .002605 .000000 -.001340 |
|
Na2 .30104 0 .49241 1.38 .003594 .000704 .011244 .001605 .000000 .000824 |
|
Ti 0 .08552 .5 .35 .000912 .000326 .001399 .000575 .000000 .000186 |
|
B .49228 .08183 .20175 .5 .52 .001302 .000458 .001930 .000924 .001950 .000144 |
|
Si3 .49228 .08183 .20175 .5 .52 .001302 .000458 .001930 .000924 .001950 .000144 |
|
Si1 .24872 .16586 .76531 .44 .001146 .000493 .001979 .000575 -.000248 -.000082 |
|
Si2 .22138 .15308 .18948 .44 .001146 .000475 .001641 .000651 -.000284 .000206 |
|
O1 .09309 0 .62514 .50 .001302 .000352 .002461 .000863 .000000 -.000165 |
|
O2 .12167 .09214 .28665 .71 .001849 .000810 .003040 .000984 -.000780 .000763 |
|
O3 .12080 .16687 .61915 .69 .001797 .000616 .003088 .001060 -.000213 -.000557 |
|
O4 .45918 0 .27773 .90 .002344 .000599 .006129 .001090 .000000 .000557 |
|
O5 .5 .08837 0 1.23 .003204 .000880 .005115 .002393 .000000 .000124 |
|
O6 .18309 .24593 .21368 .75 .001953 .000555 .001979 .001772 -.000213 -.000021 |
|
O7 .20389 .13225 .96665 .68 .001771 .000678 .004054 .000742 -.000390 .000268 |
|
O8 .62882 .11017 .30800 .67 .001745 .000616 .003281 .000924 -.000886 -.000124 |
|
O9 .37885 .14111 .26881 .66 .001719 .000555 .003330 .001015 .000709 -.000062 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Catapleiite |
 |
Ilyushin G D, Voronkov A A, Ilyukhin V V, Nevskii N N, Belov N V |
|   |
Doklady Akademii Nauk SSSR 260 (1981) 623-627 |
|
Crystal structure of natural monoclinic catapleiite, Na2ZrSi3O9*2H2O |
|
_database_code_amcsd 0012471 |
|
23.917 20.148 7.432 90 90 147.46 B2/b |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 0 0 .5 .6667 .043819 .026807 .030703 .029042 -.001815 -.000371 |
|
Na2 .25 0 .25 .6667 .066577 .046442 .053624 .043788 -.004157 .006252 |
|
Na3 .25 0 .75 .6667 .010880 .005263 .023545 .006437 .002989 -.003729 |
|
Na4 0 .25 .5059 .6667 .032274 .039731 .019321 .034390 .000000 .000000 |
|
Na5 .2531 .2550 .7568 .6667 .026275 .030369 .028683 .026057 .004562 .010089 |
|
Zr1 0 0 0 .013546 .011689 .012244 .011243 .000282 -.000093 |
|
Zr2 0 .25 .0074 .012794 .010974 .011236 .010471 .000000 .000000 |
|
Si1 .0976 .2221 .2996 .006324 .005217 .004486 .005144 -.001313 -.001331 |
|
Si2 .0995 .2252 .7077 .007604 .006589 .003337 .006294 .001722 .001290 |
|
Si3 .1972 .5723 .9985 .004183 .003723 .006391 .003268 .000081 .000181 |
|
O1 .3661 .9233 .4912 .022414 .029674 .026378 .024586 -.002138 -.002760 |
|
O2 .3666 .0586 .5100 .019021 .008094 .030548 .010321 -.000672 -.000928 |
|
O3 .0493 .1747 .5045 .009163 .014371 .006936 .008104 .000732 .000456 |
|
O4 .0711 .1285 .8027 .024338 .017391 .025717 .018152 .005997 .010263 |
|
O5 .0641 .2558 .8058 .026001 .030613 .023728 .026926 .005154 -.000525 |
|
O6 .2265 .3544 .6779 .006413 .009724 .007651 .004717 -.001085 -.001768 |
|
O7 .0620 .1203 .2020 .030852 .020046 .020921 .022640 -.003884 -.007471 |
|
O8 .0690 .2625 .2062 .031777 .025311 .022799 .026254 -.003976 .000952 |
|
O9 .2239 .3455 .3262 .009995 .014074 .009649 .008193 -.006103 -.004056 |
|
Wat1 .3315 .0362 .0078 .057238 .054624 .066070 .045751 -.004058 .001368 |
|
Wat2 .3371 .8816 .9908 .061917 .055961 .054355 .048617 -.007065 -.002559 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Hilairite |
 |
Ilyushin G D, Voronkov A A, Nevskii N N, Ilyukhin V V, Belov N V |
|   |
Doklady Akademii Nauk SSSR 260 (1981) 1118-1120 |
|
Crystal structure of hilairite, Na2ZrSi3O9*3H2O |
|
_database_code_amcsd 0012472 |
|
10.556 10.556 15.855 90 90 120 R32 |
|
atom x y z occ Biso |
|
Na1 0 0 .1970 .800 7.9 |
|
Na2 .3888 0 .5 .678 2.6 |
|
Zr1 0 0 0 1.19 |
|
Zr2 0 0 .5 1.00 |
|
Si .4174 .4128 .2486 .72 |
|
O1 .0921 .1846 .0768 1.19 |
|
O2 .0989 .1902 .5720 1.18 |
|
O3 .6539 0 0 1.19 |
|
O4 .6434 0 .5 1.22 |
|
Wat .5000 .1460 .0630 3.63 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Nabaphite |
 |
Baturin S V, Malinovskii Y A, Belov N V |
|   |
Doklady Akademii Nauk SSSR 266 (1982) 624-627 |
|
The crystal structure of nabaphite NaBa[PO4]*9H2O |
|
_database_code_amcsd 0012473 |
|
10.7116 10.7116 10.7116 90 90 90 P2_13 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .6808 .6808 .6808 2.24 .0048 .0048 .0048 -.0009 -.0009 -.0009 |
|
Ba .052 .052 .052 1.54 .0034 .0034 .0034 -.0001 -.0001 -.0001 |
|
P .428 .428 .428 1.41 .0030 .0030 .0030 .0001 .0001 .0001 |
|
O4 .345 .345 .345 .86 |
|
O5 .511 .511 .511 .14 |
|
O6 .5605 .4379 .3663 .28 |
|
O7 .388 .501 .307 .39 |
|
O8 .555 .363 .455 .33 |
|
Wat1 .4017 .0885 .3383 2.91 .0087 .0043 .0049 0 -.0014 -.0011 |
|
Wat2 .2989 .1434 .041 2.70 .0038 .0088 .0053 -.0017 -.0003 -.0020 |
|
Wat3 .5961 .2879 .159 2.32 .0031 .0056 .0059 .0015 .0010 .0001 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Ca O4 Si Sr |
| |
Il'inets A, Nevskii N, Ilyukhin V, Bikbau M, Belov N |
|   |
Doklady Akademii Nauk SSSR 267 (1982) 641-644 |
|
The crystal structure of alpha'-modification of dicalcium silicate Ca |
|
(Ca, Sr) Si O4 |
|
_cod_database_code 1100022 |
|
_database_code_amcsd 0018223 |
|
20.871 9.496 5.600 90 90 90 Pna2_1 |
|
atom x y z |
|
Sr1 .279 .421 .740 |
|
Sr2 .445 .078 .766 |
|
Sr3 .111 .078 .752 |
|
Ca1 .001 .200 .267 |
|
Ca2 .335 .200 .237 |
|
Ca3 .168 .299 .246 |
|
Si1 .259 .083 .740 |
|
Si2 .427 .416 .749 |
|
Si3 .092 .416 .760 |
|
O1 .111 .065 .318 |
|
O2 .445 .067 .322 |
|
O3 .249 .194 .531 |
|
O4 .065 .328 .987 |
|
O5 .227 .156 .981 |
|
O6 .083 .309 .542 |
|
O7 .281 .436 .3 |
|
O8 .333 .061 .820 |
|
O9 .166 .431 .813 |
|
O10 .403 .328 .978 |
|
O11 .002 .056 .753 |
|
O12 .403 .341 .5 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Carpholite |
 |
Naumova I S, Pobedimskaya E A, Belov N V |
|   |
Kristallografiya 19 (1974) 1155-1160 |
|
Crystal structure of carpholite MnAl2(Si2O6)(OH)4 |
|
_database_code_amcsd 0017756 |
|
13.831 20.296 5.121 90 90 90 *Ccca |
|
0 .75 .75 |
|
atom x y z Biso |
|
Mn 0 .8727 .75 .43 |
|
Al1 .1933 .75 .75 .3 |
|
Al2 0 .9614 .25 .44 |
|
Si .1941 .8794 .413 .25 |
|
OH1 .1035 .8072 .8872 .96 |
|
O2 .2063 .8 .4332 .7 |
|
O3 .2448 .9114 .6709 .43 |
|
O4 .0825 .8993 .3983 .66 |
|
OH5 .0687 .967 .9312 .65 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Ca3SiO5 |
| |
Golovastikov N, Matveeva R, Belov N |
|   |
Kristallografiya 20 (1975) 721-729 |
|
Crystal structure of tricalcium silicate, 3CaO*SiO2 = C3S |
|
Locality: synthetic |
|
_database_code_amcsd 0017809 |
|
11.67 14.24 13.72 105.30 94.20 90 P-1 |
|
atom x y z Biso |
|
Ca1 .7102 .0039 .9750 .40 |
|
Ca2 .3541 .1525 .6527 .45 |
|
Ca3 .6751 .3207 .3351 .51 |
|
Ca4 .8454 .1667 .1697 .40 |
|
Ca5 .1908 .3284 .8152 .40 |
|
Ca6 .3328 .4107 .6483 .45 |
|
Ca7 .6476 .0817 .3340 .25 |
|
Ca8 .0536 .1663 .6176 .33 |
|
Ca9 .6438 .1808 .7226 .43 |
|
Ca10 .3830 .3474 .3033 .33 |
|
Ca11 .9650 .3339 .3678 .32 |
|
Ca12 .0498 .3977 .6244 .33 |
|
Ca13 .3604 .0547 .2888 .30 |
|
Ca14 .6220 .4145 .7117 .51 |
|
Ca15 .9682 .1048 .3762 .37 |
|
Ca16 .4651 .0913 .8506 .37 |
|
Ca17 .2141 .2419 .4658 .32 |
|
Ca18 .8040 .2472 .5175 .33 |
|
Ca19 .5363 .4148 .1508 .27 |
|
Ca20 .7012 .4880 .9589 .28 |
|
Ca21 .7241 .2378 .9700 .31 |
|
Ca22 .3039 .2766 .0251 .54 |
|
Ca23 .8729 .0824 .8173 .30 |
|
Ca24 .1371 .4262 .1848 .34 |
|
Ca25 .0205 .2604 .9897 .50 |
|
Ca26 0 0 0 .41 |
|
Ca27 0 .5 0 .30 |
|
Ca28 .5 0 .5 .13 |
|
Ca29 .5 .5 .5 .12 |
|
Si1 .8322 .4165 .1646 .20 |
|
Si2 .4748 .3440 .8710 .21 |
|
Si3 .1616 .0800 .8192 .04 |
|
Si4 .8002 .0183 .5467 .23 |
|
Si5 .1922 .4972 .4486 .25 |
|
Si6 .5221 .1553 .1222 .15 |
|
Si7 .1492 .1806 .2057 .17 |
|
Si8 .8709 .3207 .7842 .17 |
|
Si9 .4977 .2486 .5043 .23 |
|
O1 .0339 .1943 .2619 .41 |
|
O2 .5127 .2655 .1925 .67 |
|
O3 .6528 .1486 .0807 .62 |
|
O4 .1584 .0685 .1427 .59 |
|
O5 .2204 .2685 .6427 .34 |
|
O6 .5037 .0541 .6743 .31 |
|
O7 .4211 .1297 .0254 .60 |
|
O8 .2625 .2060 .2903 .54 |
|
O9 .6673 .0923 .8532 .57 |
|
O10 .0105 .2584 .4944 .38 |
|
O11 .5133 .0806 .1910 .45 |
|
O12 .1592 .2553 .1291 .55 |
|
O13 .8279 .3950 .4729 .48 |
|
O14 .3124 .4978 .4018 .37 |
|
O15 .1825 .4137 .5105 .59 |
|
O16 .3379 .4353 .1771 .50 |
|
O17 .1610 .3931 .9860 .28 |
|
O18 .0880 .4729 .3560 .53 |
|
O19 .2777 .0582 .7617 .52 |
|
O20 .9492 .4026 .1070 .59 |
|
O21 .1610 .1919 .8857 .39 |
|
O22 .1468 .0064 .8928 .42 |
|
O23 .8031 .1819 .3337 .33 |
|
O24 .8955 .1402 .9995 .37 |
|
O25 .5583 .4518 .3380 .46 |
|
O26 .0487 .0587 .7321 .40 |
|
O27 .6123 .2397 .4460 .36 |
|
O28 .7683 .0509 .6645 .48 |
|
O29 .4446 .3903 .9879 .39 |
|
O30 .6109 .3254 .8630 .57 |
|
O31 .9981 .3075 .7361 .49 |
|
O32 .6869 .0169 .4682 .83 |
|
O33 .8604 .2449 .8521 .52 |
|
O34 .7189 .3952 .0860 .36 |
|
O35 .7741 .3028 .6875 .56 |
|
O36 .8915 .0963 .5267 .52 |
|
O37 .8639 .4292 .8575 .35 |
|
O38 .4144 .1476 .4653 .59 |
|
O39 .1459 .0887 .4737 .65 |
|
O40 .8270 .3351 .2302 .43 |
|
O41 .3964 .2440 .8327 .56 |
|
O42 .5193 .2654 .6264 .46 |
|
O43 .4178 .3379 .4840 .42 |
|
O44 .1820 .4733 .7596 .36 |
|
O45 .4400 .4192 .8047 .41 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Ca3SiO5 |
| |
Golovastikov N, Matveeva R, Belov N |
|   |
Kristallografiya 20 (1975) 721-729 |
|
Crystal structure of tricalcium silicate, 3CaO.SiO2 = C3S |
|
_database_code_amcsd 0017826 |
|
11.67 14.24 13.72 105.5 94.33 90. P-1 |
|
atom x y z Biso |
|
Ca1 .7102 .0039 .975 .40 |
|
Ca2 .3541 .1525 .6527 .45 |
|
Ca3 .6751 .3207 .3351 .51 |
|
Ca4 .8454 .1667 .1697 .40 |
|
Ca5 .1908 .3284 .8152 .40 |
|
Ca6 .3328 .4107 .6483 .45 |
|
Ca7 .6476 .0817 .3340 .25 |
|
Ca8 .0536 .1663 .6176 .33 |
|
Ca9 .6438 .1808 .7226 .43 |
|
Ca10 .3830 .3474 .3033 .33 |
|
Ca11 .9650 .3339 .3678 .32 |
|
Ca12 .0498 .3977 .6244 .33 |
|
Ca13 .3604 .0547 .2888 .30 |
|
Ca14 .6220 .4145 .7117 .51 |
|
Ca15 .9682 .1048 .3762 .37 |
|
Ca16 .4651 .0913 .8506 .37 |
|
Ca17 .2141 .2419 .4658 .32 |
|
Ca18 .8040 .2472 .5175 .33 |
|
Ca19 .5363 .4148 .1508 .27 |
|
Ca20 .7012 .4880 .9589 .28 |
|
Ca21 .7241 .2378 .9700 .31 |
|
Ca22 .3039 .2766 .0251 .54 |
|
Ca23 .8729 .0824 .8173 .30 |
|
Ca24 .1371 .4262 .1848 .34 |
|
Ca25 .0205 .2604 .9897 .50 |
|
Ca26 0 0 0 .41 |
|
Ca27 0 .5 0 .30 |
|
Ca28 .5 0 .5 .13 |
|
Ca29 .5 .5 .5 .12 |
|
Si1 .8322 .4165 .1646 .20 |
|
Si2 .4748 .3440 .8710 .21 |
|
Si3 .1616 .0800 .8192 .04 |
|
Si4 .8002 .0183 .5467 .23 |
|
Si5 .1922 .4972 .4486 .25 |
|
Si6 .5221 .1553 .1222 .15 |
|
Si7 .1492 .1806 .2057 .17 |
|
Si8 .8709 .3207 .7842 .17 |
|
Si9 .4977 .2486 .5043 .23 |
|
O1 .0339 .1943 .2619 .41 |
|
O2 .5127 .2655 .1925 .67 |
|
O3 .6528 .1486 .0807 .62 |
|
O4 .1584 .0685 .1427 .59 |
|
O5 .2204 .2685 .6427 .34 |
|
O6 .5037 .0541 .6743 .31 |
|
O7 .4211 .1297 .0254 .60 |
|
O8 .2625 .2060 .2903 .54 |
|
O9 .6673 .0923 .8532 .57 |
|
O10 .0105 .2584 .4944 .38 |
|
O11 .5133 .0806 .1910 .45 |
|
O12 .1592 .2553 .1291 .55 |
|
O13 .8279 .3950 .4729 .48 |
|
O14 .3124 .4978 .4018 .37 |
|
O15 .1825 .4137 .5105 .59 |
|
O16 .3379 .4353 .1771 .50 |
|
O17 .1610 .3931 .9860 .28 |
|
O18 .0880 .4729 .3560 .53 |
|
O19 .2777 .0582 .7617 .52 |
|
O20 .9492 .4026 .1070 .59 |
|
O21 .1610 .1919 .8857 .39 |
|
O22 .1468 .0064 .8928 .42 |
|
O23 .8031 .1819 .3337 .33 |
|
O24 .8955 .1402 .9995 .37 |
|
O25 .5583 .4518 .3380 .46 |
|
O26 .0487 .0587 .7321 .40 |
|
O27 .6123 .2397 .4460 .36 |
|
O28 .7683 .0509 .6645 .48 |
|
O29 .4446 .3903 .9879 .39 |
|
O30 .6109 .3254 .8630 .57 |
|
O31 .9981 .3075 .7361 .49 |
|
O32 .6869 .0169 .4682 .83 |
|
O33 .8604 .2449 .8521 .52 |
|
O34 .7189 .3952 .0860 .36 |
|
O35 .7741 .3028 .6875 .56 |
|
O36 .8915 .0963 .5267 .52 |
|
O37 .8639 .4292 .8575 .35 |
|
O38 .4144 .1476 .4653 .59 |
|
O39 .1459 .0887 .4737 .65 |
|
O40 .8270 .3351 .2302 .43 |
|
O41 .3964 .2440 .8327 .56 |
|
O42 .5193 .2654 .6264 .46 |
|
O43 .4178 .3379 .4840 .42 |
|
O44 .1820 .4733 .7596 .36 |
|
O45 .4400 .4192 .8047 .41 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Arrojadite-(KFe) |
| |
Krutik V M, Pushcharovskii D Y, Podebimskaya E A, Belov N V |
|   |
Kristallografiya 24 (1979) 743-750 |
|
Crystal structure of arrojadite |
|
Locality: Nickel Plate mine, South Dakota, USA |
|
_database_code_amcsd 0014185 |
|
16.476 24.581 9.996 90 90 105.79 B2/b |
|
atom x y z occ Biso |
|
FeX1 .4664 .6001 .2550 .84 |
|
FeX2 .4783 .5969 .7497 1.42 |
|
FeX3 .2958 .6478 .2986 1.12 |
|
FeX4 .2816 .6570 .7057 1.58 |
|
MnX5 .2882 .7327 -.0113 1.02 |
|
FeX6 .3936 .3601 .0155 .86 |
|
FeX7 .2218 .4761 .3920 1.52 |
|
AlX8 0 0 0 .85 |
|
NaA1 0 .25 -.0018 .25 .71 |
|
KA1 0 .25 -.0018 .25 .71 |
|
BaA1 0 .25 -.0018 .25 .71 |
|
SrA1 0 .25 -.0018 .25 .71 |
|
NaA2 .5 .5 0 1.81 |
|
NaA3 .1331 .1207 .0155 .5 .89 |
|
CaA3 .1331 .1207 .0155 .5 .89 |
|
P1 .3734 .4606 .2512 .37 |
|
P2 .3694 .5765 .5340 .51 |
|
P3 .3569 .2946 .3004 .64 |
|
P4 .3704 .2879 .7260 .47 |
|
P5 .3864 .6298 -.0102 2.12 |
|
P6 .3981 .4523 .7684 .55 |
|
O1 .3913 .5197 .1878 .94 |
|
O2 .2766 .4363 .2568 1.46 |
|
O3 .4146 .4236 .1662 .70 |
|
O4 .4043 .4631 .3958 .68 |
|
O5 .2908 .0285 .4631 1.64 |
|
O6 .1201 .3904 .0975 1.24 |
|
O7 .3703 .6138 .6580 1.06 |
|
O8 .4491 .5549 .5561 .47 |
|
O9 .4414 .3348 .3465 1.10 |
|
O10 .2824 .3170 .3583 1.49 |
|
O11 .3491 .2354 .3548 1.83 |
|
O12 .3518 .2941 .1418 .85 |
|
O13 .4534 .3293 .6754 1.18 |
|
O14 .2938 .3062 .6665 1.29 |
|
O15 .3683 .2291 .6744 1.14 |
|
O16 .1298 .2105 .3813 1.86 |
|
O17 .3882 .6380 .1392 1.10 |
|
O18 .4748 .1320 .0630 .89 |
|
O19 .3545 .1765 .0799 2.04 |
|
O20 .3179 .0741 .0405 .34 4.05 |
|
OH20 .3179 .0741 .0405 .33 4.05 |
|
F20 .3179 .0741 .0405 .33 4.05 |
|
O21 .0457 .0486 .1463 .49 |
|
O22 .0640 .0800 .3704 .79 |
|
O23 .1952 .0766 .2340 1.02 |
|
O24 .4053 .0133 .1853 .34 1.02 |
|
OH24 .4053 .0133 .1853 .33 1.02 |
|
F24 .4053 .0133 .1853 .33 1.02 |
|
F25 .2311 .1392 .4979 1.41 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Datolite |
 |
Pavlov P V, Belov N V |
|   |
Soviet Physics - Crystallography 4 (1959) 300-314 |
|
The structures of herderite, datolite and gadolinite determined by direct |
|
methods |
|
Locality: origin of crystal not given |
|
_database_code_amcsd 0015536 |
|
9.62 7.60 4.84 90 90. 90 P2_1/a |
|
atom x y z |
|
Ca .339 .108 .990 |
|
B .340 .410 .576 |
|
Si .086 .262 .471 |
|
O1 .040 .395 .242 |
|
O2 .460 .304 .671 |
|
O3 .210 .327 .676 |
|
O4 .142 .092 .320 |
|
OH5 .336 .415 .258 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Herderite |
 |
Pavlov P V, Belov N V |
|   |
Soviet Physics - Crystallography 4 (1959) 300-314 |
|
The structures of herderite, datolite and gadolinite determined by direct |
|
methods |
|
Locality: not given, but the crystal was natural |
|
_database_code_amcsd 0015537 |
|
9.80 7.68 4.80 90 90.1 90 P2_1/a |
|
atom x y z |
|
Ca .330 .113 .995 |
|
Be .333 .408 .558 |
|
P .079 .269 .475 |
|
O1 .041 .397 .250 |
|
O2 .456 .278 .650 |
|
O3 .195 .343 .673 |
|
O4 .141 .111 .333 |
|
F .330 .417 .209 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Seidozerite |
 |
Simonov V I, Belov N V |
|   |
Soviet Physics - Crystallography 4 (1960) 146-157 |
|
The determination of the structure of seidozerite |
|
_database_code_amcsd 0015540 |
|
5.53 7.10 18.30 90 102.43 90 P2/c |
|
atom x y z occ |
|
Zr .200 .119 .074 .72 |
|
Ti .200 .119 .074 .25 |
|
Mn .5 .350 .25 .46 |
|
Mg .5 .350 .25 .34 |
|
Fe2+ .5 .350 .25 .10 |
|
Ti 0 .111 .25 .76 |
|
Nb 0 .111 .25 .04 |
|
Al 0 .111 .25 .10 |
|
Fe3+ 0 .111 .25 .09 |
|
SiI .718 .384 .104 |
|
SiII .718 .843 .104 |
|
NaI .195 .611 .069 .90 |
|
CaI .195 .611 .069 .10 |
|
NaII 0 .613 .25 .90 |
|
CaII 0 .613 .25 .10 |
|
NaIII .5 .860 .25 .90 |
|
CaIII .5 .860 .25 .10 |
|
OI .719 .615 .105 |
|
OII .438 .327 .070 |
|
OIII .438 .907 .071 |
|
OIV .908 .318 .050 |
|
OV .915 .912 .056 |
|
OVI .804 .314 .191 |
|
OVII .804 .915 .192 |
|
OVIII .243 .121 .185 |
|
FOH .294 .570 .193 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Lovozerite |
 |
Ilyukhin V V, Belov N V |
|   |
Soviet Physics - Crystallography 5 (1960) 186-198 |
|
Derivation of the structure of lovozerite from sections of the three-dimensional Patterson function |
|
_database_code_amcsd 0015541 |
|
10.48 10.2 7.33 90 92.5 90 C2 |
|
atom x y z occ Biso |
|
Zr 0 0 0 1.75 |
|
Si1 .2110 .4950 .2650 1.75 |
|
Si2 .4950 .2320 .7090 1.75 |
|
Si3 .48 .782 .709 1.75 |
|
O1 .188 .020 .893 1.75 |
|
O2 .270 .495 .470 1.75 |
|
O3 .371 .135 .740 1.75 |
|
O4 .375 .870 .780 1.75 |
|
O5 .628 .170 .754 1.75 |
|
O6 .610 .840 .813 1.75 |
|
O7 .5 .275 .5 1.75 |
|
O8 .5 .745 .5 1.75 |
|
O9 .040 .855 .176 1.75 |
|
O10 .066 .135 .196 1.75 |
|
Na1 .248 .246 0 1.75 |
|
Na2 0 .015 .5 .5 1.75 |
|
OH2 0 .015 .5 .5 1.75 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Rosenbuschite |
 |
Shibaeva R P, Simonov V I, Belov N V |
|   |
Soviet Physics - Crystallography 8 (1963) 406-413 |
|
Crystal structure of the Ca,Na,Zr,Ti silicate rosenbuschite, Ca3.5Na2.5Zr(Ti,Mn,Nb)[Si2O7]2F2O(F,O) |
|
Locality: Kol'skii Peninsula, Russia |
|
_database_code_amcsd 0015546 |
|
10.12 11.39 7.27 91.33 99.67 111.83 P-1 |
|
atom x y z occ Biso |
|
Zr .355 .283 .092 1.00 |
|
Ti1 0 0 0 .5 1.00 |
|
Mn1 0 0 0 .5 1.00 |
|
Ti2 0 .5 0 .5 1.00 |
|
Mn2 0 .5 0 .5 1.00 |
|
Ca1 .365 .788 .092 1.00 |
|
Ca2 .365 .788 .583 1.00 |
|
Ca3 .003 .25 .754 1.00 |
|
Ca4 0 0 .5 1.00 |
|
Na1 .355 .283 .583 1.00 |
|
Na2 -.003 .25 .246 1.00 |
|
Na3 0 .5 .5 1.00 |
|
Si1 .285 .013 .347 1.00 |
|
Si2 .285 .013 .797 1.00 |
|
Si3 .283 .506 .347 1.00 |
|
Si4 .283 .506 .797 1.00 |
|
O1 .268 .013 .563 1.00 |
|
O2 .268 .506 .563 1.00 |
|
O3 .375 .156 .32 1.00 |
|
O4 .367 .156 .875 1.00 |
|
O5 .363 .918 .32 1.00 |
|
O6 .36 .918 .853 1.00 |
|
O7 .118 .967 .233 1.00 |
|
O8 .118 .967 .825 1.00 |
|
O9 .392 .65 .325 1.00 |
|
O10 .392 .65 .875 1.00 |
|
O11 .358 .402 .308 1.00 |
|
O12 .34 .402 .875 1.00 |
|
O13 .125 .467 .233 1.00 |
|
O14 .128 .472 .829 1.00 |
|
O15 .125 .183 .03 1.00 |
|
O16 .117 .683 .03 1.00 |
|
F1 .117 .208 .525 1.00 |
|
F2 .125 .7 .525 1.00 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Innelite |
 |
Chernov A N, Ilyukhin V V, Maksimov B A, Belov N V |
|   |
Soviet Physics - Crystallography 16 (1971) 65-69 |
|
Crystal structure of innelite - Na2Ba3(Ba,K,Mn)(Ca,Na)Ti(TiO2)2[Si2O7]2(SO4)2 |
|
Locality: Inaglinskii Massif, Southern Yakusk, Russia |
|
_database_code_amcsd 0015554 |
|
14.76 7.14 5.38 90 95 99 P1 |
|
atom x y z occ |
|
Na1 .681 .423 .270 |
|
Na2 .677 .662 .761 |
|
NaM .678 .149 .784 .33 |
|
CaM .678 .149 .784 .16 |
|
MgM .678 .149 .784 .27 |
|
FeM .678 .149 .784 .2 |
|
Ba1 0 0 0 |
|
Ba2 .299 .293 .0624 |
|
Ba3 .0784 .537 .513 |
|
Ba4 .302 .842 .575 |
|
Ti1 .488 .368 .602 |
|
Ti2 .677 .916 .319 |
|
Ti3 .889 .480 .976 |
|
Si1 .495 .652 .108 |
|
Si2 .500 .0791 .0982 |
|
Si3 .877 .195 .473 |
|
Si4 .875 .760 .474 |
|
S1 .204 .705 .045 |
|
S2 .164 .122 .528 |
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O1 .452 .858 .106 |
|
O2 .610 .895 .606 |
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O3 .919 .295 .233 |
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O4 .447 .542 .845 |
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O5 .0957 .689 .0458 |
|
O6 .918 .288 .733 |
|
O7 .771 .445 .952 |
|
O8 .763 .742 .452 |
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O9 .125 .212 .767 |
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O10 .129 .217 .295 |
|
O11 .130 .919 .558 |
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O12 .264 .150 .561 |
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O13 .234 .615 .284 |
|
O14 .238 .619 .833 |
|
O15 .244 .919 .0721 |
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O16 .917 .675 .233 |
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O17 .919 .686 .741 |
|
O18 .599 .407 .605 |
|
O19 .451 .172 .867 |
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O20 .453 .148 .348 |
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O21 .450 .538 .333 |
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O22 .915 .994 .495 |
|
O23 .767 .127 .444 |
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O24 .600 .114 .127 |
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O25 .607 .683 .108 |
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O26 .752 .919 .0167 |
|
|
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|   |
|
Betalomonosovite |
| |
Rastsvetaeva R K, Sirota M I, Belov N V |
|   |
Soviet Physics - Crystallography 20 (1975) 158-160 |
|
Crystal structure of betalomonosovite |
|
_database_code_amcsd 0015566 |
|
5.34 14.26 14.229 102.55 105.87 89.1 P-1 |
|
atom x y z |
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Na1 .800 .050 .010 |
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Na2 .143 .452 .977 |
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Na3 .103 .236 .264 |
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Na4 .930 .258 .750 |
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Na5 .829 .141 .622 |
|
Na6 .660 .478 .375 |
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Na7 .342 .003 .637 |
|
Ti1 .778 .312 .008 |
|
Ti2 .245 .189 .992 |
|
Ti3 .058 .477 .221 |
|
Ti4 .936 .024 .777 |
|
Si1 .559 .329 .199 |
|
Si2 .453 .173 .801 |
|
Si3 .518 .118 .181 |
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Si4 .484 .388 .819 |
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P1 .158 .131 .445 |
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P2 .728 .376 .558 |
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O1 .481 .300 .081 |
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O2 .522 .191 .915 |
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O3 .983 .209 .061 |
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O4 .003 .279 .923 |
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O5 .404 .099 .066 |
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O6 .530 .401 .934 |
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O7 .966 .416 .096 |
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O8 .067 .077 .917 |
|
O9 .826 .086 .216 |
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O10 .219 .446 .781 |
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O11 .577 .233 .239 |
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O12 .434 .278 .778 |
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O13 .865 .370 .246 |
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O14 .188 .106 .749 |
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O15 .278 .074 .206 |
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O16 .690 .434 .774 |
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O17 .353 .400 .238 |
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O18 .673 .121 .757 |
|
O19 .169 .025 .376 |
|
O20 .828 .460 .638 |
|
OH21 .208 .228 .430 |
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O22 .814 .290 .596 |
|
O23 .895 .123 .466 |
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OH24 .414 .379 .532 |
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OH25 .832 .366 .464 |
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O26 .390 .130 .533 |
|
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| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Tundrite-(Ce) |
 |
Shumyatskaya N G, Voronkov A A, Ilyukhin V V, Belov N V |
|   |
Soviet Physics - Crystallography 21 (1976) 399-405 |
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Tundrite, Na2Ce2TiO2[SiO4](CO3)2 - |
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refinement of the crystal structure and chemical formula |
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Locality: Khibiny Massif, Kola Peninsula, Russia |
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Note: y(O11) adjusted to match reported bond lengths |
|
_database_code_amcsd 0015572 |
|
7.560 13.957 5.040 101.12 70.87 100.02 P-1 |
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atom x y z Biso |
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Na1 0 0 .5 1.82 |
|
Na2 .1405 .4747 .1748 2.08 |
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Na3 .5 .5 .5 3.26 |
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Ce1 .6565 .7787 .5923 .83 |
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Ce2 .2181 .7776 .3103 1.04 |
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Ti .6100 .9997 .1947 .10 |
|
Si .9610 .8578 .9115 .37 |
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C1 .7914 .3534 .2433 1.22 |
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C2 .5993 .6535 .0623 .71 |
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O1 .9335 .7563 .7068 .66 |
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O2 .7925 .9172 .9089 .81 |
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O3 .1613 .9167 .7245 .70 |
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O4 .9563 .8430 .2243 .88 |
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O5 .4053 .9185 .0677 .81 |
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O6 .5504 .9189 .4993 .74 |
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O7 .8735 .3813 .9915 .01 |
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O8 .8096 .4043 .4623 2.41 |
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O9 .3343 .3761 .7702 1.46 |
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O10 .4046 .3923 .1771 1.37 |
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O11 .3076 .7358 .7489 1.24 |
|
O12 .5458 .7415 .1339 .91 |
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|
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|
|   |
|
Pentahydroborite |
 |
Kazanskaya E V, Chemodina T N, Egorov-Tismenko Y K, Simonov M A, Belov N V |
|   |
Soviet Physics - Crystallography 22 (1977) 35-36 |
|
Refined crystal structure of pentahydroborite Ca(B2O(OH)6)*(H2O)2 |
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_database_code_amcsd 0015573 |
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7.845 6.525 8.124 111.62 111.19 73.44 P-1 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .0003 .4034 .2346 .005351 .004276 .003919 -.000988 .001536 .001331 |
|
B1 .681 .377 .847 .004339 .006308 .004301 -.001163 .000480 .000000 |
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B2 .003 .153 .798 .004821 .006308 .002867 -.001163 .000480 .000000 |
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O4 .8543 .3502 .8084 .004821 .005607 .008602 .000581 .002400 .002894 |
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O1 .0589 .0655 .3095 .006749 .005607 .006690 .000116 .000480 .002894 |
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O2 .1155 .1430 .9854 .006267 .009813 .004779 -.001744 .000480 .002894 |
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O3 .1143 .2010 .7037 .005785 .009112 .006690 -.002325 .002400 .002315 |
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O5 .7180 .2989 .0088 .005785 .009112 .003823 .001744 .000480 .003473 |
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O6 .5378 .2593 .6873 .004339 .010514 .005257 -.001163 .000000 .001158 |
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O7 .4050 .3798 .1164 .003856 .007009 .008602 .001163 .001920 .002315 |
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O8 .7925 .4912 .4449 .004339 .011916 .005734 -.001163 .000000 .002894 |
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O9 .5900 .1399 .3530 .011087 .013318 .010035 .001163 .003840 .004630 |
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H1 .089 .078 .436 8 |
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H2 .166 .022 .989 12 |
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H3 .764 .904 .282 17 |
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H4 .614 .274 .053 8 |
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H5 .756 .355 .421 9 |
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H6 .700 .603 .400 9 |
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H7 .311 .324 .053 5 |
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H8 .470 .873 .301 8 |
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H9 .567 .186 .477 5 |
|
H10 .530 .239 .277 4 |
|
|
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|
|   |
|
Velikite |
 |
Kaplunnik L N, Pobedimskaya E A, Belov N V |
|   |
Soviet Physics - Crystallography 22 (1977) 99-100 |
|
Crystal structure of velikite Cu3.75Hg1.75Sn2S8 |
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Locality: Khaidarkan, Kyrgyzstan |
|
_database_code_amcsd 0015574 |
|
5.542 5.542 10.908 90 90 90 I-42m |
|
atom x y z occ Biso |
|
Cu .5 0 .2498 .40 1.863 |
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Zn .5 0 .2498 .07 1.863 |
|
Hg 0 0 0 .875 .523 |
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Sn 0 0 .5 1.477 |
|
S .2435 .2435 .3533 1.356 |
|
|
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|
|   |
|
Solongoite |
 |
Yamnova N A, Simonov M A, Belov N V |
|   |
Soviet Physics - Crystallography 22 (1977) 356-357 |
|
Refined crystal structure of solongoite Ca2[B3O4(OH)4]Cl |
|
_database_code_amcsd 0015575 |
|
7.975 12.571 7.237 90 90 86.14 P2_1/b |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca1 .09054 .23788 .15660 .75 .003001 .001001 .004296 .000100 .000000 .000468 |
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Ca2 .51673 .29785 .35715 .68 .004304 .000731 .002864 -.000025 -.000608 .000055 |
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B1 .7950 .3901 -.0006 .61 .003238 .000556 .003628 .000075 -.000564 -.000110 |
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B2 .4002 .0851 .2253 .63 .003356 .000636 .003341 .000000 .000130 .000165 |
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B3 .3300 .4280 .0873 .64 .003119 .000842 .003580 .000150 .000304 -.000110 |
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O2 .3374 .3207 .0738 .71 .003988 .000572 .004105 .000050 .000347 -.000083 |
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O5 .4274 .4736 .2227 .68 .004107 .000540 .004057 .000401 -.000608 -.000441 |
|
O6 .3236 .1518 .3726 .65 .003593 .000572 .003628 -.000025 .001042 -.000275 |
|
O8 .7753 .5067 .0223 .79 .004383 .000667 .004582 .000100 -.001259 .000000 |
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Oh1 .2902 .0957 .0567 .81 .004146 .001065 .003628 .000025 -.000781 .000165 |
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Oh3 .5577 .1327 .1692 .78 .003238 .001160 .004296 -.000426 .001085 .000083 |
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Oh4 .7812 .3372 .1823 .85 .005449 .001128 .002625 .000125 -.000174 .000413 |
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Oh7 .0301 .1385 .4264 .76 .002764 .001033 .004678 -.000025 .000000 .000055 |
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H1 .239 .054 .042 6 |
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H2 .971 .100 .431 4 |
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H3 .822 .359 .258 3 |
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H4 .642 .106 .203 5 |
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Cl .1006 .38567 .4360 1.50 .007424 .001780 .008115 -.000777 .001693 -.000303 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Nickelboussingaultite |
 |
Treushnikov E N, Kuskov V I, Soboleva L V, Belov N V |
|   |
Soviet Physics - Crystallography 23 (1978) 30-41 |
|
Distribution of electron density in nickel ammonium sulphate hexahydrate |
|
[Ni*6H2O](NH4)2(SO4)2 from x-ray diffraction data |
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Locality: synthetic |
|
_database_code_amcsd 0015578 |
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6.243 9.484 12.467 90 90 112.067 P2_1/n |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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N .77845 .13556 .34633 .01744 .00669 .00446 .00289 .00074 .00047 |
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H7 .634 .087 .356 1.8 |
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H8 .808 .213 .305 1.3 |
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H9 .841 .071 .338 1.8 |
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H10 .831 .175 .416 2.3 |
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Ni .5 .5 .5 .01062 .00301 .00187 .00177 .00017 .00034 |
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S .16861 -.09238 .36337 .01283 .00372 .00222 .00244 .00039 .00004 |
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O1 -.06436 -.11650 .32312 .01600 .00999 .00349 .00563 .00098 -.00046 |
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O2 .32473 -.08593 .27243 .01744 .01064 .00330 .00535 .00119 .00196 |
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O3 .26179 .04864 .42481 .03448 .00512 .00525 .00339 -.00133 -.00258 |
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O4 .15884 -.22062 .43327 .01869 .00551 .00351 .00330 .00136 -.00033 |
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O5 .29735 -.00195 .06649 .01410 .00688 .00301 .00351 .00025 -.00033 |
|
O6 .00597 .16859 .10708 .01785 .00595 .00349 .00461 -.00115 -.0009 |
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O7 .30469 .33931 .38990 .01772 .00530 .00293 .00217 -.00031 -.00033 |
|
H1 .415 .086 .072 1.7 |
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H2 .789 .471 .362 1.9 |
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H3 .902 .213 .090 1.6 |
|
H4 .145 .241 .125 .6 |
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H5 .371 .364 .322 1.9 |
|
H6 .291 .243 .408 1.6 |
|
|
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|
|   |
|
Zorite |
 |
Sandomirskii P A, Belov N V |
|   |
Soviet Physics - Crystallography 24 (1979) 686-693 |
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The OD structure of zorite |
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Locality: central natrolite region, Yubileinaya pegmatoid vein, Lovozero massif |
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_database_code_amcsd 0015580 |
|
23.241 7.238 6.955 90 90 90 Cmmm |
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atom x y z occ Biso |
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Ti1 .25 .25 0 .9 .71 |
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Nb1 .25 .25 0 .1 .71 |
|
Ti2 0 .5 .0457 .25 1.53 |
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Si1 .1618 0 .2697 .68 |
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Si2 .0639 .0943 0 .5 .82 |
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Na1 .25 .25 .5 .5 2.2 |
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Na2 .3654 0 .2182 .5 3.9 |
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O1 .1545 0 .5 1.7 |
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O2 .0952 0 .1878 1.6 |
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O3 .194 .1853 .2036 1.7 |
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O4 .2208 .5 0 1.1 |
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O5 0 0 0 1.0 |
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O6 .0602 .3197 0 .5 2.3 |
|
O7 .0112 .5 .2826 .125 2.2 |
|
Wat1 .2949 .0537 .5 .5 4.0 |
|
Wat2 .0811 .3824 .5 .25 6.1 |
|
Wat3 .072 .5 .5 .125 |
|
Wat4 .1 .3 .5 .25 |
|
Wat5 .03 .09 .5 .25 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Reinhardbraunsite |
 |
Kuznetsova T P, Nevskii N N, Ilyukhin V V, Belov N V |
|   |
Soviet Physics - Crystallography 25 (1980) 91-92 |
|
Refinement of the crystal structure of calcium chondrodite Ca5[SiO4]2(OH)2=Ca(OH)2*2Ca2SiO4 |
|
Locality: synthetic |
|
_database_code_amcsd 0015581 |
|
8.9207 11.4481 5.0759 90 90 108.32 P2_1/b |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 0 0 .00152 .00112 .00358 .00011 -.00143 -.00056 |
|
Ca2 .1875 .3301 .0004 .00152 .00087 .00550 .00092 -.00053 .00053 |
|
Ca3 .4185 .1195 -.0100 .00151 .00122 .00544 .00104 .00123 .00003 |
|
Si1 .2006 .1452 .4259 .00107 .00090 .00212 .00074 .00008 .00016 |
|
O1 .2065 .0156 .2946 .00246 .00116 .00576 .00146 -.00029 -.00015 |
|
O2 .0442 .1699 .2961 .00166 .00147 .00704 .00163 .00000 .00077 |
|
O3 .3534 .2524 .2984 .00148 .00114 .00779 .00032 .00076 .00032 |
|
O4 .1996 .1464 .7450 .00238 .00158 .00452 .00107 .00024 .00068 |
|
OH5 .4006 .4422 .7448 .00367 .00382 .03290 .01255 .04120 .01630 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Clinophosinaite |
 |
Krutik V M, Pushcharovsky D Y, Khomyakov A P, Pobedimskaya E A, Belov N V |
|   |
Soviet Physics - Crystallography 25 (1980) 138-142 |
|
Anion radical of mixed type (four [S4O12] rings and P orthotetrahedra) |
|
in the structure of monoclinic fosinaite |
|
Locality: Khibiny pegmatites, Kola Peninsula, Russia |
|
_database_code_amcsd 0015582 |
|
7.303 12.201 14.715 90 91.93 90 P2/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 0 .4622 .25 2.01 .00807 .00270 .00313 .00000 -.00011 .00000 |
|
Na2 0 .1709 .25 2.56 .01548 .00204 .00386 .00000 .00130 .00000 |
|
Na3 .5 .1251 .75 4.17 .03299 .00156 .00943 .00000 -.01462 .00000 |
|
Na4 .5 .1641 .25 3.18 .02792 .00251 .00406 .00000 -.00589 .00000 |
|
Na5 .5 .4545 .25 1.84 .00901 .00151 .00271 .00000 -.00142 .00000 |
|
Na6 .5 .5 0 .72 .00413 .00099 .00062 -.00056 -.00074 .00080 |
|
Na7 .4841 .1760 -.0055 2.70 .01116 .00557 .00265 -.00221 .00095 -.00048 |
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Na8 .2552 .3378 .3907 .96 .00642 .00204 .00094 .00019 .00009 .00008 |
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Na9 .2672 .0041 .1165 3.49 .01914 .00149 .00732 -.00019 -.00093 .00114 |
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Ca1 0 .5 0 .49 .00272 .00112 .00079 -.00064 .00016 .00022 |
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Ca2 0 .1434 .75 1.46 .01116 .00099 .00150 .00000 .00309 .00000 |
|
Ca3 .0002 .1909 .5147 1.22 .00488 .00398 .00082 .00165 -.00021 .00029 |
|
Si1 .3005 .3157 .6391 .53 .00337 .00131 .00060 -.00016 -.00037 .00004 |
|
Si2 .2658 .3578 .8405 .47 .00286 .00149 .00057 .00016 .00002 .00004 |
|
P1 .2543 .3066 .1340 .62 .00337 .00131 .00060 .00005 -.00037 .00018 |
|
P2 .2431 .0281 .3797 .87 .00319 .00127 .00077 -.00016 -.00021 .00004 |
|
O1 .2496 .1878 .6499 1.36 .01023 .00102 .00186 -.00008 .00041 .00020 |
|
O2 .2144 .3681 .5477 1.63 .01177 .00285 .00056 .00283 -.00065 .00001 |
|
O3 .4759 .3203 .8651 2.92 .00511 .01209 .00225 .00350 -.00007 .00051 |
|
O4 .2538 .3879 .7298 1.47 .01299 .00179 .00049 .00098 -.00034 -.00009 |
|
O5 .2183 .4689 .8900 1.36 .01450 .00127 .00145 -.00022 .00074 -.00055 |
|
O6 .1427 .2526 .8593 2.19 .01346 .00251 .00267 -.00280 .00237 .00008 |
|
O7 .2586 .1858 .1043 2.08 .01304 .00075 .00312 .00016 .00065 -.00032 |
|
O8 .2509 .3155 .2379 1.62 .00774 .00466 .00041 -.00126 -.00018 .00029 |
|
O9 .0743 .3545 .0925 1.27 .00370 .00275 .00189 .00042 -.00104 .00062 |
|
O10 .4223 .3644 .0999 1.21 .00375 .00325 .00168 -.00073 -.00021 .00101 |
|
O11 .2348 .1501 .4082 1.87 .00962 .00238 .00337 -.00008 .00072 -.00167 |
|
O12 .0742 .0263 .9147 .5 3.87 .01173 .00275 .01296 -.00078 .00871 -.00146 |
|
O13 .2080 .0151 .2796 .5 3.83 .06471 .00470 .00265 -.00039 .00202 -.00068 |
|
O14 .4226 .0206 .9088 .5 3.69 .01107 .00458 .01231 -.00129 -.00638 -.00078 |
|
O15 .3854 .0185 .3028 .5 .87 .01182 -.00055 -.00022 .00381 .00372 .00094 |
|
O16 .2615 .0517 .9565 .5 3.19 .04092 .00678 .00139 -.01049 .00708 -.00501 |
|
O17 .0668 .0121 .3149 .5 3.06 .00605 -.00272 .00462 .00044 .01322 .00108 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Legrandite |
 |
Pushcharovskii D Y, Pobedimskaya E A, Belov N V |
|   |
Soviet Physics - Doklady 16 (1971) 419-421 |
|
The crystal structure of legrandite Zn2[AsO4]OH*H2O |
|
Locality: Ojuela mine, Mexico |
|
_database_code_amcsd 0015593 |
|
12.76 7.93 10.21 90 104.4 90 P2_1/c |
|
atom x y z |
|
Zn1 .362 .305 .128 |
|
Zn2 .747 .331 .038 |
|
Zn3 .990 .242 .059 |
|
Zn4 .596 .049 .111 |
|
As1 .850 .055 .281 |
|
As2 .615 .422 .285 |
|
O1 .642 .337 .448 |
|
O2 .268 .454 .256 |
|
O3 .866 .181 .156 |
|
O4 .659 .285 .186 |
|
O5 .050 .406 .206 |
|
O6 .860 .158 .419 |
|
O7 .318 .100 .210 |
|
O8 .475 .446 .241 |
|
OH1 .272 .080 .467 |
|
OH2 .442 .343 .514 |
|
Wat1 .088 .234 .435 |
|
Wat2 .077 .030 .142 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Willemite |
 |
Hang C, Simonov M A, Belov N V |
|   |
Soviet Physics Crystallography 15 (1970) 387-390 |
|
Crystal structures of willemite Zn2[SiO4] and its germanium analog Zn2[GeO4] |
|
Locality: Synthetic |
|
_database_code_amcsd 0018744 |
|
8.628 8.628 8.628 107.87 107.87 107.87 R-3 |
|
atom x y z |
|
Zn1 .793 .562 .385 |
|
Zn2 .128 .897 .72 |
|
Si .459 .225 .051 |
|
O1 .329 .019 -.027 |
|
O2 .614 .307 .258 |
|
O3 .971 .639 .64 |
|
O4 .553 .229 -.092 |
|
|
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|
|   |
|
Zn2[GeO4] |
| |
Hang C, Simonov M A, Belov N V |
|   |
Soviet Physics Crystallography 15 (1970) 387-390 |
|
Crystal structures of willemite Zn2[SiO4] and its germanium analog Zn2[GeO4] |
|
Locality: Synthetic |
|
_database_code_amcsd 0018745 |
|
8.836 8.836 8.836 107.7 107.7 107.7 R-3 |
|
atom x y z |
|
Zn1 .798 .562 .389 |
|
Zn2 .132 .896 .723 |
|
Ge .465 .229 .056 |
|
O1 .317 .005 -.034 |
|
O2 .625 .312 .272 |
|
O3 .973 .641 .636 |
|
O4 .579 .249 -.078 |
|
|
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|
|   |
|
Hodgkinsonite |
 |
Solov'eva L P, Belov N V |
|   |
Soviet Physics Doklady 8 (1963) 867-870 |
|
Crystal structure of hodgkinsonite Zn2Mn[SiO4](OH)2 |
|
Locality: Franklin, New Jersey |
|
_database_code_amcsd 0015595 |
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11.71 5.34 8.13 90 95.58 90 P2_1/c |
|
atom x y z Biso |
|
Mn .048 .250 .393 .5 |
|
ZnI .251 .561 .107 .5 |
|
ZnII .422 .934 .273 .5 |
|
Si .330 .438 .432 .5 |
|
O1 .202 .450 .332 .5 |
|
O2 .361 .142 .465 .5 |
|
O3 .308 .932 .107 .5 |
|
O4 .433 .568 .316 .5 |
|
OH5 .113 .920 .498 .5 |
|
OH6 .057 .096 .154 .5 |
|
|
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|
|   |
|
Khibinskite |
 |
Chernov A N, Maksimov B A, Ilyukhin V V, Belov N V |
|   |
Soviet Physics Doklady 15 (1971) 711-713 |
|
Crystalline structure of monoclinic modification of K,Zr-diorthosilicate |
|
(K2ZrSi2O7) |
|
Locality: synthetic |
|
_database_code_amcsd 0015597 |
|
9.54 14.26 5.60 90 90 116.517 P2_1/b |
|
atom x y z |
|
K1 .035 .426 .264 |
|
K2 .482 .592 .260 |
|
Zr .237 .232 .253 |
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Si1 .172 .369 .744 |
|
Si2 .336 .114 .741 |
|
O1 .004 .629 .264 |
|
O2 .309 .492 .795 |
|
O3 .476 .316 .232 |
|
O4 .217 .342 .464 |
|
O5 .185 .296 .935 |
|
O6 .245 .111 .007 |
|
O7 .265 .148 .540 |
|
|
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|
|   |
|
Fenaksite |
 |
Golovachev V P, Drozdov Y N, Kuz'min E A, Belov N V |
|   |
Soviet Physics Doklady 15 (1971) 902-904 |
|
The crystal structure of phenaxite FeNaK(Si4O10)(KNaFe[Si4O10]) |
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Locality: Khibiny massif, Kola Peninsula, Russia |
|
_database_code_amcsd 0015598 |
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6.98 8.24 9.98 114.2 80.23 115.6 P-1 |
|
atom x y z Biso |
|
K .140 .809 .010 .6 |
|
Na .525 .270 .410 .6 |
|
Fe2+ .049 .299 .407 .6 |
|
Si1 .669 .913 .213 .6 |
|
Si2 .230 .631 .270 .6 |
|
Si3 .380 .304 .131 .6 |
|
Si4 .803 .632 .273 .6 |
|
O1 .630 .856 .041 .6 |
|
O2 .294 .457 .133 .6 |
|
O3 .632 .424 .167 .6 |
|
O4 .431 .838 .286 .6 |
|
O5 .791 .798 .230 .6 |
|
O6 .790 .139 .280 .6 |
|
O7 .033 .629 .205 .6 |
|
O8 .175 .589 .418 .6 |
|
O9 .760 .655 .436 .6 |
|
O10 .251 .192 .237 .6 |
|
|
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|
|   |
|
Thalenite-(Y) |
 |
Kornev A N, Batalieva N G, Maksimov B A, Ilyukhin V V, Belov N V |
|   |
Soviet Physics Doklady 17 (1972) 88-90 |
|
Crystal structure of the talenite Y3 [Si3O10](OH) |
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Locality: Russia |
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_database_code_amcsd 0015599 |
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10.343 7.294 11.093 90 90 96.917 P2_1/n |
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atom x y z occ Biso |
|
YI .312 .905 .230 .95 1.45 |
|
FeI .312 .905 .230 .05 1.45 |
|
YII -.017 .237 .534 .95 1.80 |
|
FeII -.017 .237 .534 .05 1.80 |
|
YIII .497 .301 .402 .95 1.86 |
|
FeIII .497 .301 .402 .05 1.86 |
|
Si1 .111 .232 .245 .95 1.57 |
|
Al1 .111 .232 .245 .05 1.57 |
|
Si2 .209 .493 .039 .95 1.36 |
|
Al2 .209 .493 .039 .05 1.36 |
|
Si3 .741 .023 .085 .95 1.33 |
|
Al3 .741 .023 .085 .05 1.33 |
|
O1 .981 .260 .318 1.35 |
|
O2 .119 .023 .231 1.01 |
|
O3 .365 .469 .018 2.07 |
|
O4 .123 .325 .114 1.83 |
|
O5 .230 .340 .325 1.63 |
|
O6 .369 .023 .414 2.07 |
|
O7 .362 .012 .026 2.19 |
|
O8 .690 .181 .391 .99 |
|
O9 .700 .211 .143 1.65 |
|
O10 .893 .042 .047 1.94 |
|
OH11 .440 .196 .218 1.14 |
|
|
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|
|   |
|
Sorensenite |
 |
Maksimova N V, Ilyukhin V V, Belov N V |
|   |
Soviet Physics Doklady 18 (1974) 681-682 |
|
Crystal structure of sorensenite |
|
_database_code_amcsd 0015600 |
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20.78 7.45 12.05 90 117.1 90 Cc |
|
atom x y z |
|
Na1 .304 .227 .452 |
|
Na2 .198 .771 .059 |
|
Na3 .511 .948 .473 |
|
Na4 .999 .048 .487 |
|
Sn .4998 .2371 .2465 |
|
Be1 .248 .093 .989 |
|
Be2 .251 .408 .010 |
|
Si1 .3534 .0527 .2382 |
|
Si2 .1469 .5366 .2469 |
|
Si3 .3544 .4445 .2450 |
|
Si4 .1453 .9605 .2509 |
|
Si5 .1348 .2388 .0539 |
|
Si6 .3684 .7624 .4454 |
|
O1 .067 .956 .244 |
|
O2 .065 .561 .234 |
|
O3 .292 .965 .110 |
|
O4 .298 .523 .119 |
|
O5 .136 .081 .134 |
|
O6 .355 .933 .352 |
|
O7 .168 .747 .220 |
|
O8 .198 .254 .014 |
|
O9 .049 .738 .438 |
|
O10 .436 .449 .261 |
|
O11 .431 .039 .237 |
|
O12 .209 .474 .381 |
|
O13 .212 .036 .375 |
|
O14 .366 .578 .367 |
|
O15 .150 .431 .127 |
|
O16 .337 .248 .270 |
|
O17 .306 .255 .988 |
|
O18 .449 .259 .058 |
|
Wat19 .073 .212 .392 |
|
Wat20 .438 .747 .096 |
|
|
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|
|   |
|
Muirite |
 |
Malinovskii Y A, Pobedimskaya E A, Belov N V |
|   |
Soviet Physics Doklady 20 (1975) 163-164 |
|
Crystal structure of muirite Ba9(Ca,Ba)(Ca,Ti)4(OH)8[Si8O24](Cl,OH)8 |
|
Locality: Big Creek, Fresno County, California, USA |
|
_database_code_amcsd 0018352 |
|
14.000 14.000 5.625 90 90 90 P4/mmm |
|
atom x y z occ Biso |
|
Ba1 0 0 .255 .5 .69 |
|
Ba2 .334 0 .5 .88 |
|
Ba3 .233 .233 0 .87 |
|
Ca1 .5 .5 .5 .5 1.38 |
|
Ba1 .5 .5 .5 .5 1.38 |
|
Ca2 .5 .136 0 .75 .79 |
|
Ti2 .5 .136 0 .25 .79 |
|
Si .397 .236 .5 .84 |
|
O1 .385 .171 .267 1.69 |
|
O2 .320 .320 .5 3.88 |
|
O3 .5 .292 .5 1.37 |
|
OH1 .223 0 0 .5 .63 |
|
Cl1 .223 0 0 .5 .63 |
|
OH2 .147 .147 .5 .5 .62 |
|
Cl2 .147 .147 .5 .5 .62 |
|
OH3 0 .5 .253 2.47 |
|
OH4 .403 .403 0 2.84 |
|
|
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|
|   |
|
Thoreaulite |
 |
Maksimova N V, Ilyukhin V V, Belov N V |
|   |
Soviet Physics Doklady 20 (1975) 528-529 |
|
Crystal structure of thoreaulite, SaTa2O6 |
|
Locality: Manono, Katanga, Democratic Republic of the Congo |
|
_database_code_amcsd 0015601 |
|
17.11299 4.872 5.548 90 90.59 90 Cc |
|
atom x y z Biso |
|
Sn .0028 .2295 .2678 .69 |
|
Ta1 .1693 .2455 .6743 .65 |
|
Ta2 .3297 .2548 .3390 .66 |
|
O1 .0725 .0914 .6033 .79 |
|
O2 .4289 .4233 .4107 .62 |
|
O3 .1411 .4706 .9218 .69 |
|
O4 .3573 .0484 .0619 .54 |
|
O5 .2196 .0567 .3490 .53 |
|
O6 .2817 .4297 .6399 .59 |
|
|
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|
|   |
|
Clinokurchatovite |
 |
Yakubovich O V, Yamnova N A, Shchedrin B M, Simonov M A, Belov N V |
|   |
Soviet Physics Doklady 21 (1976) 294-295 |
|
Crystal structure of magnesium kurchatovite CaMg[B2O5] |
|
Locality: Siberia, Russia |
|
_database_code_amcsd 0015602 |
|
12.331 5.489 11.092 90 90 78.42 P2_1/b |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .5899 .3431 .3729 .58 .00114 .00539 .00097 -.00042 .00007 -.00021 |
|
Ca2 .0929 .3679 .3816 .61 .00104 .00555 .00103 -.00002 .00008 .00028 |
|
Mg1 .2629 .2475 .1278 .23 .00047 .00166 .00041 -.00003 -.00002 .00006 |
|
Mg2 .7643 .2459 .1278 .30 .00064 .00204 .00058 -.00013 .00002 -.00017 |
|
B1 .8271 .2101 .3833 .63 .00159 .00362 .00118 -.00035 .00023 .00063 |
|
B2 .3256 .2013 .3752 .63 .00139 .00407 .00129 -.00051 -.00006 -.00047 |
|
B3 -.0092 .3729 .1237 .63 .00132 .00509 .00109 -.00018 .00008 .00038 |
|
B4 .4894 .3521 .1198 .65 .00106 .00644 .00110 -.00051 .00008 .00010 |
|
O1 .4424 .1099 .3716 .68 .00087 .00427 .00195 -.00024 .00009 .00056 |
|
O2 .9432 .1308 .3906 .65 .00098 .00435 .00200 -.00015 -.00004 -.00054 |
|
O3 .4305 .1833 .0824 .59 .00099 .00457 .00127 -.00020 -.00005 -.00051 |
|
O4 .0949 .3187 .1692 .76 .00097 .00816 .00126 .00003 -.00016 -.00036 |
|
O5 .9332 .1971 .0941 .62 .00130 .00473 .00116 -.00044 .00005 -.00054 |
|
O6 .7739 .3992 .4557 .58 .00113 .00412 .00116 .00013 -.00007 .00025 |
|
O7 .7686 .0961 .3003 .59 .00109 .00470 .00117 -.00048 -.00013 .00019 |
|
O8 .2813 .3936 .3016 .58 .00128 .00346 .00117 -.00010 -.00019 .00016 |
|
O9 .2602 .0961 .4503 .55 .00105 .00423 .00121 -.00038 .00023 -.00009 |
|
O10 .5954 .2873 .1585 .73 .00098 .00787 .00124 -.00004 -.00010 -.00024 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Lomonosovite |
 |
Belov N V, Gavrilova G S, Solov'eva L P, Khalilov A D |
|   |
Soviet Physics Doklady 22 (1977) 422-424 |
|
The refined structure of lomonosovite |
|
_database_code_amcsd 0015603 |
|
5.49 7.11 14.50 101 96 90 P-1 |
|
atom x y z Biso |
|
Na1 .169 .418 .2349 1.65 |
|
Na2 .757 .882 -.0037 2.11 |
|
Na3 .682 .973 .3597 .94 |
|
Na4 .677 .459 .3975 1.91 |
|
Na5 .239 .738 .4148 1.76 |
|
Ti1 .1658 .9271 .2178 .06 |
|
Ti2 .7698 .3865 -.0076 .43 |
|
Si1 .6671 .2031 .1764 .63 |
|
Si2 .6487 .6387 .1985 .56 |
|
P .1801 .2242 .4327 .78 |
|
O1 .671 .430 .232 .97 |
|
O2 .642 .197 .066 1.42 |
|
O3 .925 .120 .213 1.92 |
|
O4 .432 .103 .209 2.03 |
|
O5 .598 .609 .084 1.11 |
|
O6 .904 .753 .247 1.38 |
|
O7 .413 .734 .250 1.22 |
|
O8 .132 .831 .091 1.38 |
|
O9 .235 .034 .368 1.32 |
|
O10 .092 .426 .071 1.13 |
|
O11 .901 .225 .443 1.91 |
|
O12 .250 .400 .391 1.65 |
|
O13 .326 .228 .530 1.42 |
|
|
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|
|   |
|
Hilgardite-1A |
 |
Rumanova I M, Iorysh Z I, Belov N V |
|   |
Soviet Physics Doklady 22 (1977) 460-462 |
|
Crystal structure of triclinic chilgardite Ca2[B5O9]Cl*H2O = |
|
Ca2[B3+-B2deltaO9]Cl*H2O |
|
_database_code_amcsd 0015604 |
|
6.463 6.564 6.302 61.63 118.77 105.78 P1 |
|
atom x y z Biso |
|
Ca1 0 0 0 1.28 |
|
Ca2 .5462 .4527 -.1125 1.31 |
|
B1 .5258 .1280 .5313 .78 |
|
B2 .6678 -.0893 .3964 .91 |
|
B3 .4459 -.0233 -.0714 .97 |
|
B4 .1183 -.0048 .5198 .94 |
|
B5 .5524 .5777 .2896 .92 |
|
O2 .5523 .3567 .3259 1.22 |
|
O3 .2773 .0372 .4160 1.2 |
|
O4 .5786 .1456 .7750 1.0 |
|
O5 .6913 -.0292 .5987 1.08 |
|
O6 .8914 -.0513 .3639 1.3 |
|
O7 .6073 .6489 .4823 1.22 |
|
O8 .4914 .0329 .1418 1.11 |
|
O9 .1904 -.0131 -.2364 1.23 |
|
O10 .5150 .7361 .0306 1.21 |
|
Cl .0214 .5265 .1924 1.68 |
|
Wat .1107 .4169 -.2212 2.02 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Nifontovite |
 |
Simonov M A, Egorov-Tismenko Y K, Kazanskaya E V, Belokoneva E L, Belov N V |
|   |
Soviet Physics Doklady 23 (1978) 159-161 |
|
The hydrogen bonds in the crystal structure of the niphontovite |
|
Ca2/B5O3(OH)6/2*2H2O |
|
_database_code_amcsd 0015605 |
|
13.119 13.445 9.526 90 90 118.40 B2/b |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 .25 .24378 .51 .000788 .000965 .001543 .000421 0 0 |
|
Ca2 .33830 .57045 .90893 .56 .001070 .000947 .001791 .000550 -.000091 -.000067 |
|
B1 .2606 .1680 .3402 .59 .001145 .000965 .001873 .000586 .000114 .000000 |
|
B2 .0916 .1577 .4734 .53 .000976 .000786 .001653 .000385 .000068 .000067 |
|
B3 .2428 .3430 .3488 .54 .001014 .000751 .001846 .000366 .000000 .000067 |
|
O1 .1782 .1193 .4581 .62 .001201 .000983 .002094 .000623 .000455 .000466 |
|
O2 .1384 .2770 .4367 .54 .000939 .000661 .002094 .000348 .000318 .000111 |
|
O3 .3050 .4586 .4095 .72 .001521 .000661 .002369 .000256 -.000136 -.000111 |
|
O4 .0107 .4054 .3771 .74 .001445 .000929 .002507 .000476 .000637 .000178 |
|
O5 .3180 .2910 .3440 .59 .000864 .000786 .002479 .000403 .000250 .000155 |
|
O6 .3435 .1230 .3425 .82 .001690 .001734 .002755 .001319 .000045 .000111 |
|
O7 .4595 .3663 .1156 .74 .001164 .001555 .001625 .000476 -.000296 -.000244 |
|
O8 .2037 .1187 .2046 1.00 .002027 .002413 .002039 .001392 -.000500 -.000999 |
|
O9 .0186 .1396 .0460 1.22 .001915 .002020 .003857 .000623 .000660 -.000599 |
|
O10 .1994 .3514 .2061 .72 .001352 .001626 .001625 .000788 .000000 .000155 |
|
H1 .813 .006 .141 6.6 |
|
H2 .977 .029 .376 8.2 |
|
H3 .415 .172 .405 9.8 |
|
H4 .596 .171 .197 5.9 |
|
H5 .142 .130 .161 9.1 |
|
H6 .554 .157 .471 5.7 |
|
H7 .964 .075 .032 4.2 |
|
H8 .766 .150 .136 8.8 |
|
|
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|
|   |
|
Rustumite |
 |
Nevskii N N, Ilyukhin V V, Khaui R A, Belov N V |
|   |
Soviet Physics Doklady 24 (1979) 812-814 |
|
The crystal structure of rustumite |
|
_database_code_amcsd 0015606 |
|
7.62 18.54999 15.51 90 104.3 90 C2/c |
|
atom x y z Biso |
|
Ca1 .2582 .3520 .2498 .95 |
|
Ca2 .4399 .3024 .6192 .96 |
|
Ca3 .5760 .2068 .4039 .95 |
|
Ca4 .3298 .0232 .4017 1.02 |
|
Ca5 .3106 .5148 .3964 .93 |
|
Si1 .4420 .6319 .5614 .76 |
|
Si2 .3692 .1340 .5643 .83 |
|
Si3 .5 .5276 .25 .82 |
|
O1 .3349 .3786 .4161 .99 |
|
O2 .4782 .1759 .6518 .96 |
|
O3 .4318 .0523 .5559 1.18 |
|
O4 .4629 .5760 .1594 .95 |
|
O5 .3503 .1770 .4725 1.10 |
|
O6 .3767 .6870 .4777 1.05 |
|
O7 .4236 .3277 .1516 1.36 |
|
O8 .3168 .4778 .2481 1.07 |
|
O9 .3695 .4476 .0429 1.19 |
|
Cl .2384 .2961 .7458 1.28 |
|
OH10 .0560 .5881 .3535 1.23 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Clinokurchatovite |
 |
Simonov M A, Egorov-Tismenko Y K, Yamnova M A, Belokoneva E L, Belov N V |
|   |
Soviet Physics Doklady 25 (1980) 1125-1128 |
|
Crystal structure of natural monoclinic kurchatovite |
|
Ca2(Mg0.86Fe0.14)(Mg0.92Fe0.08)[B2O5]2 |
|
_database_code_amcsd 0015608 |
|
12.45 5.514 11.145 90 90 104.13 P2_1/b |
|
atom x y z occ Biso |
|
Ca1 .58981 .93362 .37295 .6 |
|
Ca2 .09302 .46114 .38168 .63 |
|
Mg1 .26278 .5108 .12778 .86 .31 |
|
Fe1 .26278 .5108 .12778 .14 .31 |
|
Mg2 .76430 .0096 .12796 .92 .28 |
|
Fe2 .76430 .0096 .12796 .08 .28 |
|
B1 .8272 .0384 .3833 .58 |
|
B2 .3263 .5284 .3758 .6 |
|
B3 .9913 .3647 .1243 .63 |
|
B4 .4892 .8412 .1199 .6 |
|
O1 .4422 .5513 .3721 .75 |
|
O2 .9433 .0723 .3902 .71 |
|
O3 .4307 .6151 .0817 .68 |
|
O4 .0953 .4133 .1696 .76 |
|
O5 .9338 .1314 .0932 .69 |
|
O6 .7750 .1730 .4555 .73 |
|
O7 .7690 .8664 .3047 .68 |
|
O8 .2822 .6744 .3023 .67 |
|
O9 .2605 .3580 .4503 .69 |
|
O10 .5956 .8817 .1592 .74 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Kostylevite |
 |
Ilyukhin V V, Khomyakov A P, Shumyatskaya N G, Voronkov A A, Nevskii N N, |
|
Belov N V |
|   |
Soviet Physics Doklady 26 (1981) 118-120 |
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The crystal structure of the new natural zirconosilicate K4Zr2Si6O18*2H2O |
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Locality: Khibinsk massif, Kola Peninsula, Russia |
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Note: dimorphic with umbite |
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Note: y(O7) corrected |
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_database_code_amcsd 0015609 |
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6.565 13.171 11.727 90 90 105.26 P2_1/b |
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atom x y z Biso |
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K1 .7950 .0853 .5484 1.78 |
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K2 .6816 .8849 .8831 3.03 |
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Zr .1223 .2205 .7834 .72 |
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Si1 .8438 .1557 .0275 .68 |
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Si2 .5885 .1513 .8132 .64 |
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Si3 .7909 .0181 .2357 .61 |
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O1 .8037 .2003 .7470 1.06 |
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O2 .0573 .1920 .9536 1.24 |
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O3 .4391 .2298 .8145 1.20 |
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O4 .1649 .3775 .8129 1.12 |
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O5 .1943 .2557 .6115 1.20 |
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O6 .0770 .0636 .7326 1.21 |
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O7 .6372 .1188 .9436 1.41 |
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O8 .8495 .0525 .1024 1.38 |
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O9 .4662 .0376 .7568 1.01 |
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Wat .4029 .1243 .4927 2.83 |
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Nastrophite |
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Baturin S V, Malinovskii Y A, Belov N V |
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Soviet Physics Doklady 26 (1981) 1023-1026 |
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The crystal structure of nastrophite Na(Sr,Ba)[PO4]*9H2O |
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_database_code_amcsd 0015610 |
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10.559 10.559 10.559 90 90 90 P2_13 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na .6765 .6765 .6765 2.5 .0054 .0054 .0054 -.0008 -.0008 -.0008 |
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Sr .0533 .0533 .0533 .94 1.5 .0033 .0033 .0033 0 0 0 |
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Ba .0533 .0533 .0533 .03 1.5 .0033 .0033 .0033 0 0 0 |
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Ca .0533 .0533 .0533 .03 1.5 .0033 .0033 .0033 0 0 0 |
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P .4243 .4243 .4243 1.4 .0032 .0032 .0032 -.0007 -.0007 -.0007 |
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O4 .3402 .3402 .3402 .44 3.3 |
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O5 .5544 .4472 .3595 .44 2.4 |
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O6 .5573 .3780 .4768 .27 2.4 |
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O7 .5189 .3142 .3982 .25 2.4 |
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O8 .3850 .4100 .5600 .04 |
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O9 .3100 .3900 .3400 .187 |
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Ow1 .3991 .0835 .3464 2.7 .0071 .0058 .0051 -.0004 -.0008 -.0009 |
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Ow2 .2892 .1332 .0466 2.5 .0043 .0076 .0061 -.0011 -.0004 .0011 |
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Ow3 .5994 .2910 .1499 2.6 .0062 .0055 .0054 .0013 .0015 .0014 |
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H1 .39 .18 .38 |
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H2 .43 .09 .28 |
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H3 .34 .09 .08 |
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H4 .33 .23 .06 |
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H5 .57 .21 .14 |
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H6 .54 .33 .22 |
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Lamprophyllite |
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Saf'yanov Y N, Vasil'eva N O, Golovachev V P, Kuz'min E A, Belov N V |
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Soviet Physics Doklady 28 (1983) 207-209 |
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The crystal structure of lamprophyllite |
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Locality: Kola Peninsula, Russia |
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_database_code_amcsd 0015612 |
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19.431 7.086 5.392 90 96.75 90 C2/m |
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atom x y z occ Biso |
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NaM2 0 0 0 .5 1.22 |
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CaM2 0 0 0 .5 1.22 |
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NaM3 0 .2591 .5 .25 1.24 |
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MnM3 0 .2591 .5 .25 1.24 |
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CaM3 0 .2591 .5 .25 1.24 |
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FeM3 0 .2591 .5 .25 1.24 |
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TiM4 0 .5 0 .5 1.11 |
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FeM4 0 .5 0 .5 1.11 |
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SrM1 .2841 0 .2629 1/3 .85 |
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BaM1 .2841 0 .2629 1/3 .85 |
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KM1 .2841 0 .2629 1/3 .85 |
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Ti .1493 0 .7069 .03 |
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Si .1425 .2839 .2045 .05 |
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O1 .0597 .295 .172 .34 |
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O2 .1739 .189 .467 .41 |
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O3 .1741 .187 .971 .63 |
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O4 .1749 .5 .217 .35 |
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O5 .0621 0 .665 .94 |
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O6 .4433 0 .273 1/3 .86 |
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OH6 .4433 0 .273 1/3 .86 |
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F6 .4433 0 .273 1/3 .86 |
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Cuspidine |
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Smirnova R F, Rumanova I M, Belov N V |
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Zapiski Vsesoyuznogo Mineralogicheskogo Obshchestva 84 (1955) 159-169 |
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Crystal structure of cuspidine |
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_database_code_amcsd 0018274 |
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7.55 10.43 10.85 90 69.93 90 P2_1/c |
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atom x y z |
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Ca1 .172 .133 .420 |
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Ca2 .663 .129 .420 |
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Ca3 .473 .412 .312 |
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Ca4 -.035 .408 .308 |
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Si1 .273 .192 .127 |
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Si2 .848 .192 .128 |
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O1 .065 .208 .125 |
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O2 .303 .042 .155 |
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O3 .813 .042 .155 |
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O4 .280 .280 .246 |
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O5 .720 .280 .246 |
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O6 .415 .240 -.015 |
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O7 -.145 .240 -.015 |
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F1 .575 .510 .100 |
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F2 .075 .510 .100 |
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Manganoneptunite |
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Borisov S V, Klevtsova R F, Bakakin V V, Belov N V |
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Soviet Physics Crystallography 10 (1966) 684-689 |
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The crystal structure of neptunite |
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Locality: Lovozero, Russia |
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_database_code_amcsd 0018809 |
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16.41 12.55 10.03 90 115.5 90 C2/c |
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atom x y z occ Biso |
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K 0 .569 .250 .30 |
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Na .241 .22 .805 2.26 |
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Li 0 .074 .250 .25 |
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Mn .160 .185 .398 .73 .52 |
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Fe .160 .185 .398 .27 .52 |
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Ti .090 .939 .116 .38 |
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Si1 .026 .278 .091 .70 |
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Si2 .103 .844 .414 .55 |
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Si3 .232 .524 .399 .47 |
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Si4 .147 .411 .559 1.00 |
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O1 .106 .286 .250 .07 |
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O2 .033 .172 .418 3.00 |
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O3 .210 .307 .587 3.00 |
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O4 .123 .043 .253 1.10 |
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O5 .202 .071 .580 -.55 |
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O6 .049 .948 .431 1.29 |
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O7 .113 .818 .277 1.66 |
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O8 .164 .517 .484 .19 |
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O9 .166 .457 .729 .60 |
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O10 .039 .374 .471 .80 |
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O11 .289 .631 .470 1.16 |
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O12 .431 .758 .524 .68 |
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