|
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
|
| |
|
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
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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
|
| |
|
Simferite |
|
Yakubovich O V, Bairakov V V, Simonov M A |
| |
Doklady Akademii Nauk SSSR 307 (1989) 1119-1122 |
|
Crystal structure of simferite Li(Mg,Fe3+,Mn3+)2[PO4]2 |
|
_database_code_amcsd 0012480 |
|
4.7468 10.101 5.8992 90 90 90 Pbnm |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Li 0 0 0 .5 1.2 .009986 .002940 .010776 -.002086 -.002678 -.002937 |
|
Mg -.0242 .27780 .25 .5 .77 .008987 .001911 .005244 -.000261 0 0 |
|
Fe3+ -.0242 .27780 .25 .3 .77 .008987 .001911 .005244 -.000261 0 0 |
|
Mn3+ -.0242 .27780 .25 .2 .77 .008987 .001911 .005244 -.000261 0 0 |
|
P .4173 .09608 .25 .63 .006879 .001519 .004669 0 0 0 |
|
O1 .7357 .1084 .25 .99 .006990 .003161 .007902 -.000574 0 0 |
|
O2 .1809 .4520 .25 1.04 .013536 .001691 .008980 .000261 0 0 |
|
O3 .2763 .1683 .0462 1.06 .011761 .002965 .006825 .000782 -.000089 .001091 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hingganite-(Yb) |
|
Yakubovich O V, Matvinenko E N, Voloshin A V, Simonov M A |
| |
Kristallografiya 28 (1983) 457-460 |
|
The crystal structure of hingganite-(Yb), (Y0.51Yb0.36Ca0.13)Fe0.065Be[SiO4](OH) |
|
_database_code_amcsd 0014186 |
|
9.888 7.607 4.740 90 90.45 90 P2_1/a |
|
atom x y z occ Biso |
|
Y .33301 .1089 .9987 .51 .80 |
|
Yb .33301 .1089 .9987 .36 .80 |
|
Ca .33301 .1089 .9987 .13 .80 |
|
Fe 0 0 0 .13 .9 |
|
Be .335 .413 .448 .1 |
|
Si .0791 .2763 .5190 .33 |
|
O1 .1950 .347 .300 .5 |
|
O2 .1485 .109 .687 .6 |
|
O3 .0332 .412 .764 .5 |
|
O4 .4499 .284 .326 .5 |
|
OH5 .3305 .412 .786 .5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
H2 Mg O8 S2 |
| |
Simonov M, Troyanov S, Kemnitz E, Haas D, Kammler M |
| |
Kristallografiya 31 (1986) 1220-1221 |
|
Crystal structure of Mg (H S O4)2 |
|
_cod_database_code 1100084 |
|
_database_code_amcsd 0018259 |
|
7.299 8.273 4.940 90 99.90 90 P2_1/n |
|
atom x y z |
|
Mg1 0 0 0 |
|
S1 .23456 .17272 .56458 |
|
O1 .2045 .8401 .9251 |
|
O2 .0809 .1509 .7114 |
|
O3 .0934 .5808 .7787 |
|
O4 .1974 .1098 .2885 |
|
H1 .110 .5 .753 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
_database_code_amcsd 0015573 |
|
7.845 6.525 8.124 111.62 111.19 73.44 P-1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .0003 .4034 .2346 .005351 .004276 .003919 -.000988 .001536 .001331 |
|
B1 .681 .377 .847 .004339 .006308 .004301 -.001163 .000480 .000000 |
|
B2 .003 .153 .798 .004821 .006308 .002867 -.001163 .000480 .000000 |
|
O4 .8543 .3502 .8084 .004821 .005607 .008602 .000581 .002400 .002894 |
|
O1 .0589 .0655 .3095 .006749 .005607 .006690 .000116 .000480 .002894 |
|
O2 .1155 .1430 .9854 .006267 .009813 .004779 -.001744 .000480 .002894 |
|
O3 .1143 .2010 .7037 .005785 .009112 .006690 -.002325 .002400 .002315 |
|
O5 .7180 .2989 .0088 .005785 .009112 .003823 .001744 .000480 .003473 |
|
O6 .5378 .2593 .6873 .004339 .010514 .005257 -.001163 .000000 .001158 |
|
O7 .4050 .3798 .1164 .003856 .007009 .008602 .001163 .001920 .002315 |
|
O8 .7925 .4912 .4449 .004339 .011916 .005734 -.001163 .000000 .002894 |
|
O9 .5900 .1399 .3530 .011087 .013318 .010035 .001163 .003840 .004630 |
|
H1 .089 .078 .436 8 |
|
H2 .166 .022 .989 12 |
|
H3 .764 .904 .282 17 |
|
H4 .614 .274 .053 8 |
|
H5 .756 .355 .421 9 |
|
H6 .700 .603 .400 9 |
|
H7 .311 .324 .053 5 |
|
H8 .470 .873 .301 8 |
|
H9 .567 .186 .477 5 |
|
H10 .530 .239 .277 4 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .09054 .23788 .15660 .75 .003001 .001001 .004296 .000100 .000000 .000468 |
|
Ca2 .51673 .29785 .35715 .68 .004304 .000731 .002864 -.000025 -.000608 .000055 |
|
B1 .7950 .3901 -.0006 .61 .003238 .000556 .003628 .000075 -.000564 -.000110 |
|
B2 .4002 .0851 .2253 .63 .003356 .000636 .003341 .000000 .000130 .000165 |
|
B3 .3300 .4280 .0873 .64 .003119 .000842 .003580 .000150 .000304 -.000110 |
|
O2 .3374 .3207 .0738 .71 .003988 .000572 .004105 .000050 .000347 -.000083 |
|
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 |
|
Oh1 .2902 .0957 .0567 .81 .004146 .001065 .003628 .000025 -.000781 .000165 |
|
Oh3 .5577 .1327 .1692 .78 .003238 .001160 .004296 -.000426 .001085 .000083 |
|
Oh4 .7812 .3372 .1823 .85 .005449 .001128 .002625 .000125 -.000174 .000413 |
|
Oh7 .0301 .1385 .4264 .76 .002764 .001033 .004678 -.000025 .000000 .000055 |
|
H1 .239 .054 .042 6 |
|
H2 .971 .100 .431 4 |
|
H3 .822 .359 .258 3 |
|
H4 .642 .106 .203 5 |
|
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
|
| |
|
Hingganite-(Y) |
|
Yakubovich O V, Matvienko E N, Voloshin A V, Simonov M A |
| |
Soviet Physics - Crystallography 28 (1983) 269-271 |
|
The crystal structure of hingganite-(Yb), (Y0.51TR0.36Ca0.13)*Fe0.065Be[SiO4](OH) |
|
Locality: amazonite pegmatites, Kola peninsula, Russia |
|
_database_code_amcsd 0015584 |
|
9.888 7.607 4.740 90 90.45 90 P2_1/a |
|
atom x y z occ Biso |
|
Y .33301 .1089 .9987 .51 .80 |
|
Yb .33301 .1089 .9987 .36 .80 |
|
Ca .33301 .1089 .9987 .13 .80 |
|
Si .0791 .2763 .5190 .33 |
|
Be .335 .413 .448 .1 |
|
Fe 0 0 0 .065 .9 |
|
O1 .1950 .347 .300 .5 |
|
O2 .1485 .109 .687 .6 |
|
O3 .0332 .412 .764 .5 |
|
O4 .4499 .284 .326 .5 |
|
OH .3305 .412 .786 .5 |
|
|
| 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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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
|
| |
|
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 |
|
|
| 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
|
| |
|
Keiviite-(Yb) |
|
Yakubovich O V, Simonov M A, Voloshin A V, Pakhomovsky Y A |
| |
Soviet Physics Doklady 31 (1986) 930-932 |
|
Crystal structure of keivite Yb2[Si2O7] |
|
Locality: Kola Peninsula, Russia |
|
_database_code_amcsd 0015614 |
|
4.715 8.870 6.805 90 102.01 90 A2/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) |
|
Yb 0 .80653 .5 .71 .53 .007523 .001938 .003442 0 .001059 0 |
|
Lu 0 .80653 .5 .11 .53 .007523 .001938 .003442 0 .001059 0 |
|
Er 0 .80653 .5 .08 .53 .007523 .001938 .003442 0 .001059 0 |
|
Tm 0 .80653 .5 .04 .53 .007523 .001938 .003442 0 .001059 0 |
|
Y 0 .80653 .5 .03 .53 .007523 .001938 .003442 0 .001059 0 |
|
Dy 0 .80653 .5 .02 .53 .007523 .001938 .003442 0 .001059 0 |
|
Ho 0 .80653 .5 .01 .53 .007523 .001938 .003442 0 .001059 0 |
|
Si .4127 .5 .7188 .76 .007875 .002320 .005079 0 .003095 0 |
|
O1 .5 .5 .5 1.5 .018807 .006673 .003386 0 .002443 0 |
|
O2 .716 .5 .881 .9 .011754 .002224 .006772 0 .003258 0 |
|
O3 .220 .6506 .735 1.1 .015281 .002542 .007900 .001833 .004887 .000423 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Arrojadite |
|
Yakubovich O V, Matviyenko Y N, Simonov M A, Melnikov O K |
| |
Vestnik Moskovskogo Universiteta Geologiya 41 (1986) 36-47 |
|
The crystalline structure of synthetic Fe3+-arrojadites with |
|
the idealized formula K2Na5Fe2+14Fe3+(PO4)12(OH)2 |
|
Locality: synthetic |
|
Note: the number of errors and/or typos in this paper is large |
|
_database_code_amcsd 0015708 |
|
16.53 10.084 24.64 90 105.75 90 C2/c |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .51 |
|
Fe2 .39086 .9858 .85696 .88 |
|
Fe3 .53328 .2566 .40047 .74 |
|
Fe4 .02187 .2523 .40101 1.03 |
|
Fe5 .29910 .3005 .14731 .97 |
|
Fe6 .21735 .4969 .26753 1.10 |
|
Fe7 .2191 .2077 .34131 .84 .96 |
|
Fe8 .2732 .1081 .0192 .60 1.17 |
|
Fe9 .2254 .2921 .4773 .40 .95 |
|
Fe10 .2108 .2395 .3428 .16 1.0 |
|
Fe11 .2566 .139 .0112 .09 1.4 |
|
P1 .1279 .2544 .0389 .73 |
|
P2 .3696 .2770 .2875 .70 |
|
P3 .1467 .2064 .2035 .92 |
|
P4 .3932 .2287 .4514 .89 |
|
P5 .1309 .0388 .4213 .76 |
|
P6 .3809 .9933 .1316 .75 1.05 |
|
P7 .4214 .0095 .3238 .25 .7 |
|
Na1 0 .5 0 2.4 |
|
Na2 .1229 .9876 .1218 .70 2.7 |
|
Na3 .4733 .186 .2240 .32 2.9 |
|
Na4 .2902 .032 .0449 .25 1.2 |
|
Na5 .3304 .481 .3891 .30 1.3 |
|
Na6 .25 .25 .5 .28 2.3 |
|
K1 0 .0087 .25 2.82 |
|
K2 0 .318 .25 .36 4.1 |
|
K3 .5 .059 .25 .36 3.1 |
|
O1 .2364 .4979 .1419 1.1 |
|
O2 .3598 .1241 .2896 1.7 |
|
O3 .0607 .1621 .1670 1.6 |
|
O4 .3940 .1833 .0207 1.2 |
|
O5 .1500 .3586 .2066 1.3 |
|
O6 .0989 .3168 .4883 1.5 |
|
O7 .4529 .3181 .3285 1.3 |
|
O8 .1277 .1554 .3798 1.0 |
|
O9 .0297 .4399 .3686 1.4 |
|
O10 .4498 .3519 .4491 .7 |
|
O11 .2251 .2603 .0610 1.1 |
|
O12 .0494 .0615 .4402 1.0 |
|
O13 .1602 .1470 .2620 2.0 |
|
O14 .1024 .1082 .0363 .9 |
|
O15 .0848 .3337 .0758 1.0 |
|
O16 .3888 .1434 .1386 1.2 |
|
O17 .1894 .4668 .4247 .75 2.4 |
|
O18 .1496 .4269 .3223 1.9 |
|
O19 .2170 .1541 .1783 1.6 |
|
O20 .3761 .4027 .1059 1.0 |
|
O21 .3017 .2616 .4223 1.5 |
|
O22 .2093 .0511 .4711 1.9 |
|
O23 .3670 .3238 .2284 1.4 |
|
O24 .4308 .1245 .4195 1.2 |
|
O25 .2968 .3430 .3069 1.4 |
|
OH26 .473 .024 .2292 .25 3.5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
