|
Glauberite |
 |
Araki T, Zoltai T |
 |
American Mineralogist 52 (1967) 1272-1277 |
|
Refinement of the crystal structure of a glauberite |
|
Locality: Imperial County, California, USA |
|
_database_code_amcsd 0000158 |
|
10.129 8.306 8.533 90 112.19 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .5 .4356 .25 .00080 .00053 .00181 0 -.00010 0 |
|
Na .1371 .4445 .4394 .00332 .00675 .00490 .00031 .00056 -.00355 |
|
S .1856 .2143 .1888 .00087 .00071 .00110 -.00052 .00046 -.00014 |
|
O1 .1252 .0894 .0583 .00417 .00198 .00377 -.00123 .00048 -.00065 |
|
O2 .1616 .1633 .3399 .00457 .00335 .00227 -.00055 .00258 .00075 |
|
O3 .3400 .2294 .2303 .00403 .00423 .00808 -.00177 .00371 .00079 |
|
O4 .1134 .3697 .1325 .00316 .00120 .00532 .00134 .00134 .00188 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Augelite |
 |
Araki T, Finney J J, Zoltai T |
 |
American Mineralogist 53 (1968) 1096-1103 |
|
The crystal structure of augelite |
|
_database_code_amcsd 0000177 |
|
13.124 7.988 5.066 90 112.25 90 C2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 .1989 0 .00095 .00136 .00574 0 .00144 0 |
|
Al2 .1889 0 .9792 .00074 .00186 .00238 0 .00064 0 |
|
P .3528 0 .6278 .00056 .00126 .00108 0 .00041 0 |
|
O1 .2576 0 .7322 .00137 .00464 .00627 0 .00173 0 |
|
O2 .3038 0 .3003 .00126 .01027 .00267 0 .00078 0 |
|
O3 .4215 .1563 .7170 .00280 .00469 .02054 -.00230 .00510 -.00650 |
|
OH1 .0853 0 .1980 .00126 .00284 .00367 0 .00057 0 |
|
OH2 .1071 .1813 .8431 .00163 .00273 .01080 0.00051 .00266 0.00145 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Merwinite |
 |
Moore P B, Araki T |
 |
American Mineralogist 57 (1972) 1355-1374 |
|
Atomic arrangement of merwinite, Ca3Mg[SiO4]2, an unusual dense-packed |
|
structure of geophysical interest |
|
_database_code_amcsd 0000294 |
|
13.254 5.293 9.328 90 91.90 90 P2_1/a |
|
atom x y z Biso |
|
Ca1 .2563 .1789 .2234 .70 |
|
Ca2 .0811 .2271 -.0753 .66 |
|
Ca3 .0978 .7333 .4254 .73 |
|
Mg .0043 .2566 .2535 .42 |
|
Si1 .1326 .2293 .6008 .19 |
|
Si2 .1412 .7280 .0931 .18 |
|
O1 .0740 .2123 .4450 1.04 |
|
O2 .0632 .4193 .6937 .96 |
|
O3 .1253 -.0475 .6773 .76 |
|
O4 .2414 .3618 .5940 .91 |
|
O5 .0768 .7064 -.0591 .87 |
|
O6 .2548 .8130 .0683 .82 |
|
O7 .1266 .4726 .1853 .74 |
|
O8 .0832 -.0424 .1751 .84 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Hureaulite |
 |
Moore P B, Araki T |
 |
American Mineralogist 58 (1973) 302-307 |
|
Hureaulite, Mn5(H2O)4[PO3(OH)]2[PO4]2: Its atomic arrangement |
|
_database_code_amcsd 0000314 |
|
17.594 9.086 9.404 90 96.67 90 C2/c |
|
atom x y z Biso |
|
Mn1 0 .10238 .75 .69 |
|
Mn2 .31696 .08821 -.31470 .67 |
|
Mn3 .17453 -.02833 -.13408 .74 |
|
P1 .41723 .32038 -.09009 .66 |
|
P2 .16098 .26066 -.37176 .60 |
|
O1 .3455 .2278 -.1338 1.13 |
|
OH2 .4884 .2150 -.0796 1.24 |
|
O3 .4231 .4331 -.2072 1.11 |
|
O4 .4156 .3915 .0558 1.05 |
|
O5 .1638 .2357 -.5331 1.00 |
|
O6 .0760 .2655 -.3407 .96 |
|
O7 .2019 .4040 -.3257 1.01 |
|
O8 .2024 .1326 -.2885 .93 |
|
OH9 .4213 -.0081 -.3463 1.70 |
|
OH10 .2599 .0796 .0310 1.09 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Hanksite |
 |
Araki T, Zoltai T |
 |
American Mineralogist 58 (1973) 799-801 |
|
The crystal structure of hanksite |
|
_database_code_amcsd 0000383 |
|
10.465 10.465 21.191 90 90 120 P6_3/m |
|
atom x y z Biso |
|
K 0 0 0 1.779 |
|
Na1 .5 0 0 1.576 |
|
Na2 2/3 1/3 .37571 1.819 |
|
Na3 0 0 .32652 1.656 |
|
Na4 .34676 .14670 .25 2.114 |
|
Na5 .17876 .36113 .42571 1.889 |
|
Na6 .52262 .05337 .66098 1.760 |
|
C 2/3 1/3 .56951 1.041 |
|
S1 .20851 .35679 .25 1.175 |
|
S2 .33869 .16831 .40910 1.007 |
|
O1 .59560 .40349 .56988 1.374 |
|
O2 .35590 .36881 .25 1.936 |
|
O3 .09251 .20129 .25 1.877 |
|
O4 .19799 .43019 .30711 2.457 |
|
O5 .38977 .11345 .35672 2.017 |
|
O6 .19609 .15537 .39408 1.959 |
|
O7 .44786 .32368 .41970 1.950 |
|
O8 .32292 .08012 .46573 1.871 |
|
Cl 2/3 1/3 .25 2.435 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Roweite |
 |
Moore P B, Araki T |
 |
American Mineralogist 59 (1974) 60-65 |
|
Roweite, Ca2Mn2(OH)4[B4O7(OH)2]: Its atomic arrangement |
|
_database_code_amcsd 0000393 |
|
9.057 13.357 8.289 90 90 90 Pbam |
|
atom x y z Biso |
|
Ca .2333 .1317 .2445 0.87 |
|
Mn1 0 0 0 1.03 |
|
Mn2 .5 0 0 1.30 |
|
Mn3 .4803 .2468 0 1.04 |
|
B1 .2097 .3003 .5 1.14 |
|
B2 .2331 .4753 .5 .57 |
|
B3 .3717 .3793 .2929 .74 |
|
OH1 .1143 .2091 .5 1.39 |
|
OH2 .1611 .5719 .5 .87 |
|
O3 .1287 .3911 .5 .68 |
|
O4 .3092 .2924 .3550 1.33 |
|
O5 .3287 .4695 .3533 1.16 |
|
O6 .4724 .3740 .1695 .87 |
|
OH7 .2383 .0215 0 1.06 |
|
OH8 .2290 .2373 0 1.25 |
|
OH9 .4862 .1229 .1642 1.14 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Bjarebyite |
 |
Moore P B, Araki T |
 |
American Mineralogist 59 (1974) 567-572 |
|
Bjarebyite, Ba(Mn,Fe)2Al2(OH)3[PO4]3: Its atomic arrangement |
|
_database_code_amcsd 0000407 |
|
8.930 12.073 4.917 90 100.15 90 P2_1/m |
|
atom x y z occ Biso |
|
Ba .5476 .75 .7420 .9 .69 |
|
Sr .5476 .75 .7420 .1 .69 |
|
Mn .2963 -.1089 .2048 .45 .66 |
|
Fe .2963 -.1089 .2048 .45 .66 |
|
Mg .2963 -.1089 .2048 .10 .66 |
|
Al .0899 .4003 .1275 .61 |
|
P1 .1563 .75 .6853 .61 |
|
P2 .3312 .4409 .7034 .63 |
|
O1 .2804 .75 .9422 .89 |
|
O2 .2290 .75 .4298 .75 |
|
O3 .0602 .6454 .6888 .91 |
|
O4 .3694 .5557 .6153 .97 |
|
O5 .2561 .4495 .9652 .92 |
|
O6 .2251 .3822 .4657 .99 |
|
O7 .4705 .3688 .7859 .92 |
|
OH8 .1220 .25 .0066 .81 |
|
OH9 .0572 .5567 .1905 .77 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Montgomeryite |
 |
Moore P B, Araki T |
 |
American Mineralogist 59 (1974) 843-850 |
|
Montgomeryite, Ca4Mg(H2O)12[Al4(OH)4(PO4)6]:. Its crystal structure and |
|
relation to Vauxite, Fe2(H2O)4[Al4(OH)4(H2O)4(PO4)4].4H2O |
|
_database_code_amcsd 0000410 |
|
10.023 24.121 6.243 90 91.55 90 C2/c |
|
atom x y z occ Biso |
|
Ca1 0 .06115 .25 1.35 |
|
Ca2 0 .33098 .25 1.03 |
|
Mg 0 .4708 .25 .5 .75 |
|
Al1 .25 .25 0 .79 |
|
Al2 0 .17151 -.25 .84 |
|
P1 .5 .29944 -.25 .74 |
|
P2 .2582 .11548 -.0405 .87 |
|
O1 .6172 .2604 .7072 1.13 |
|
O2 .4693 .3366 .5548 1.12 |
|
O3 .3096 .1749 .0120 1.06 |
|
O4 .3754 .0872 -.1497 1.24 |
|
O5 .1362 .1178 -.2009 1.24 |
|
O6 .2184 .0856 .1620 1.69 |
|
OH .3712 .2715 .2189 .88 |
|
Wat1 .1614 .3301 .5292 2.11 |
|
Wat2 .1122 .0261 .5826 1.59 |
|
Wat3 .1188 .4731 .5723 3.69 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Jahnsite-(CaMnMg) |
 |
Moore P B, Araki T |
 |
American Mineralogist 59 (1974) 964-973 |
|
Jahnsite, CaMnMg2(H2O)8Fe2(OH)2[PO4]4: A novel stereoisomerism of |
|
ligands about octahedral corner-chains |
|
Locality: Tip Top mine, Custer Country, South Dakota, USA |
|
_database_code_amcsd 0000414 |
|
14.94 7.14 9.93 90 110.16 90 P2/a |
|
atom x y z Biso |
|
Ca .25 -.0249 0 1.69 |
|
Mn .25 .4775 0 1.12 |
|
Mg1 .5 0 .5 1.21 |
|
Mg2 .25 .4963 .5 0.96 |
|
Fe1 0 0 0 1.58 |
|
Fe2 0 .5 0 1.70 |
|
P1 .1830 .2615 .1881 .92 |
|
P2 .0813 .7476 .7978 .87 |
|
O1 .2758 .2345 .1512 1.83 |
|
O2 .2041 .2956 .3462 1.65 |
|
O3 .1229 .0827 .1399 1.57 |
|
O4 .1369 .4352 .0941 1.15 |
|
O5 .1890 .6984 .8553 1.52 |
|
O6 .0497 .7802 .6381 1.47 |
|
O7 .0747 .9293 .8791 1.29 |
|
O8 .0245 .5881 .8314 1.29 |
|
OH .0256 .7509 .0935 1.06 |
|
Wat1 .2231 .7185 .3445 2.09 |
|
Wat2 .4497 .2130 .3452 2.37 |
|
Wat3 .6307 -.0066 .4629 2.18 |
|
Wat4 .3917 .5131 .5115 1.72 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Trolleite |
 |
Moore P B, Araki T |
 |
American Mineralogist 59 (1974) 974-984 |
|
Trolleite, Al4(OH)3[PO4]3: A very dense structure with octahedral |
|
face-sharing dimers |
|
_database_code_amcsd 0000415 |
|
18.894 7.161 7.162 90 99.99 90 I2/c |
|
atom x y z Biso |
|
Al1 .16778 -.00654 .32059 .38 |
|
Al2 .07570 .27118 .41714 .43 |
|
P1 0 .88269 .25 .35 |
|
P2 .16844 .36728 .08109 .36 |
|
O1 .06458 .01173 .32611 .60 |
|
O2 .02064 .76272 .09579 .74 |
|
O3 .23738 .46488 .16861 .73 |
|
O4 .11114 .50844 .00803 .73 |
|
O5 .14191 .24551 .23708 .56 |
|
O6 .18216 .23516 -.07554 .75 |
|
Oh1 0 .36428 .25 .62 |
|
Oh2 .16141 .87900 .06966 .53 |
|
H1 0 .484 .25 |
|
H2 .190 .809 .072 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Pinakiolite |
 |
Moore P B, Araki T |
 |
American Mineralogist 59 (1974) 985-1004 |
|
Pinakiolite, Mg2MnO2[BO3]; warwickite, Mg(Mg0.5Ti0.5)O[BO3]; wightmanite, |
|
Mg5(O)(OH)5[BO3].nH2O: Crystal chemistry of complex 3 Angstrom wallpaper |
|
structures |
|
Locality: Langban, Sweden |
|
_database_code_amcsd 0000416 |
|
21.79 5.977 5.341 90 95.83 90 C2/m |
|
atom x y z occ Biso |
|
Mn1 .5 .5 0 .73 |
|
Mn2 .5 .5 .5 .70 |
|
Mn3 .2503 0 .4993 .57 |
|
Mg1 .5 0 0 .83 1.95 |
|
Mg2 .5 0 .5 .77 2.06 |
|
Mg3 .25 .25 0 .84 .60 |
|
Mn3 .25 .25 0 .16 .60 |
|
Mg4 .3869 .2497 .7072 .99 .64 |
|
Fe4 .3869 .2497 .7072 .01 .64 |
|
B1 .1344 0 .8055 .57 |
|
B2 .3692 0 .1986 .85 |
|
O1 .3972 .5 -.0162 .73 |
|
O2 .3959 .5 .4344 .65 |
|
O3 .1908 0 .8332 .74 |
|
O4 .4014 0 -.0166 1.02 |
|
O5 .4002 0 .4397 .94 |
|
O6 .3058 0 .1713 .89 |
|
O7 .5138 .2755 .2556 .92 |
|
O8 .2937 .2502 .6775 .76 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Warwickite |
 |
Moore P B, Araki T |
 |
American Mineralogist 59 (1974) 985-1004 |
|
Pinakiolite, Mg2MnO2[BO3]; warwickite, Mg(Mg0.5Ti0.5)O[BO3]; wightmanite, |
|
Mg5(O)(OH)5[BO3].nH2O: Crystal chemistry of complex 3 Angstrom wallpaper |
|
structures |
|
Locality: Warwick, Orange County, New York, USA |
|
_database_code_amcsd 0000417 |
|
9.197 9.358 3.085 90 90 90 Pnam |
|
atom x y z occ Biso |
|
Mg1 .1149 .5695 .25 .62 .72 |
|
Ti1 .1149 .5695 .25 .38 .72 |
|
Mg2 .1032 .1899 .25 .96 .44 |
|
Ti2 .1032 .1899 .25 .04 .44 |
|
B .1673 .8753 .25 .66 |
|
O1 .0206 .8653 .25 1.07 |
|
O2 .2488 .7507 .25 1.01 |
|
O3 .2353 .0074 .25 .84 |
|
O4 .0118 .3842 .25 .87 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Stewartite |
 |
Moore P B, Araki T |
 |
American Mineralogist 59 (1974) 1272-1276 |
|
Stewartite, MnFe2(OH)2(H2O)6[PO4]2.2H2O: Its atomic arrangement |
|
_database_code_amcsd 0000432 |
|
10.398 10.672 7.223 90.10 109.10 71.83 P-1 |
|
atom x y z Biso |
|
Mn .27273 .48931 .64620 1.22 |
|
Fe1 0 0 0 .73 |
|
Fe2 .5 0 0 .78 |
|
Fe3 .24996 .99745 .50902 .62 |
|
P1 .90510 .18642 .3397 .60 |
|
P2 .45901 .17736 .5960 .60 |
|
O1 .0588 .1258 .4888 .92 |
|
O2 .8870 .1210 .1445 .96 |
|
O3 .8698 .3356 .2941 1.05 |
|
O4 .8002 .1617 .4336 .91 |
|
O5 .3118 .1579 .4947 .80 |
|
O6 .4372 .3260 .6072 1.14 |
|
O7 .5545 .1265 .4695 .82 |
|
O8 .5366 .1008 .8042 1.04 |
|
OH1 .1798 .9910 .2156 1.01 |
|
OH2 .3179 .0006 .8040 .99 |
|
Wat1 .0176 .1606 .8587 1.41 |
|
Wat2 .3893 .1750 .0894 1.66 |
|
Wat3 .1427 .3641 .6592 2.12 |
|
Wat4 .1516 .5428 .3282 1.81 |
|
Wat5 .4115 .6099 .6346 1.60 |
|
Wat6 .3732 .4408 .9668 2.22 |
|
Wat7 .0969 .3258 .1534 2.09 |
|
Wat8 .2954 .6554 .1527 1.97 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Fe3(H2O)[PO4]2 |
| |
Moore P B, Araki T |
 |
American Mineralogist 60 (1975) 454-459 |
|
The Fe3(H2O)n[PO4]2 homologous series. II. The crystal structure of |
|
Fe3(H2O)[PO4]2 |
|
_database_code_amcsd 0000462 |
|
9.431 10.066 8.040 90 117.6 90 P2_1/a |
|
atom x y z Biso |
|
Fe1 .0315 .1359 .4130 .82 |
|
Fe2 .4386 .8771 .0749 .69 |
|
Fe3 .2813 .1241 .2628 .61 |
|
P1 .6740 .0873 .3786 .49 |
|
P2 .1343 .8320 .0262 .55 |
|
O1 .8035 .1876 .3950 .72 |
|
O2 .7485 -.0292 .5172 .67 |
|
O3 .5340 .1566 .4110 .78 |
|
O4 .5993 .0308 .1747 .79 |
|
O5 -.0188 .8713 -.1491 .84 |
|
O6 .2533 .9497 .1113 .78 |
|
O7 .0909 .7740 .1723 .91 |
|
O8 .2342 .7328 -.0255 .81 |
|
Wat .0715 .0825 .6840 .98 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Palermoite |
 |
Moore P B, Araki T |
 |
American Mineralogist 60 (1975) 460-465 |
|
Palermoite, SrLi2[Al4(OH)4(PO4)4]: Its atomic arrangement and relationship to |
|
carminite, Pb2[Fe4(OH)4(AsO4)4] |
|
_database_code_amcsd 0000463 |
|
11.556 15.847 7.315 90 90 90 Imcb |
|
atom x y z Biso |
|
Sr .25 .5 .5 .80 |
|
Li .5 .2851 .2723 2.20 |
|
Al .1307 .3727 .1374 .56 |
|
P .25 .2922 .5 .45 |
|
O1 .1438 .2632 .0387 .75 |
|
O2 .2257 .3515 .3389 .59 |
|
P2 0 .4576 .7731 .50 |
|
O3 0 .3993 .6107 .98 |
|
O4 0 .4014 .9502 .76 |
|
O5 .1083 .4857 .2275 .69 |
|
OH1 0 .3363 .2606 .62 |
|
OH2 .25 .4117 0 .87 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Foggite |
 |
Moore P B, Kampf A R, Araki T |
 |
American Mineralogist 60 (1975) 965-971 |
|
Foggite, Ca(H2O)2[CaAl2(OH)4(PO4)2]: Its atomic arrangement and |
|
relationship to calcium Tschermak's pyroxene |
|
_database_code_amcsd 0000473 |
|
9.270 21.324 5.190 90 90 90 A2_122 |
|
atom x y z occ Biso |
|
Ca1 0 .3614 0 .66 |
|
Ca2 .25 .5 .0870 1.35 |
|
Al1 0 .1945 0 .52 |
|
Al2 0 .2622 .5 .49 |
|
P .2143 .3833 .5702 .48 |
|
O1 .3756 .3680 .6243 .71 |
|
O2 .1255 .3233 .6339 .68 |
|
O3 .1653 .4324 .7659 .76 |
|
O4 .1881 .4040 .2922 .87 |
|
OH1 .1067 .2015 .6844 .62 |
|
OH2 -.0995 .2608 .8205 .57 |
|
Wat1 .5 .4512 0 3.34 |
|
Wat2 .4780 .4741 .2165 .5 1.26 |
|
Wat3 .4617 .4793 .3513 .5 .93 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Olmsteadite |
 |
Moore P B, Araki T, Kampf A R, Steele I M |
 |
American Mineralogist 61 (1976) 5-11 |
|
Olmstaedite, K2Fe2[Fe2(Nb,Ta)2O4(H2O)4(PO4)4], a new species, its crystal |
|
structure and relation to vauxite and montgomeryite |
|
_database_code_amcsd 0000485 |
|
7.512 10.000 6.492 90 90 90 Pb2_1m |
|
atom x y z occ Biso |
|
Nb .27254 .73837 0 .59 .44 |
|
Ta .27254 .73837 0 .41 .44 |
|
Fe .02061 0 .24183 .77 |
|
K .53021 .97416 .5 2.56 |
|
P1 .1832 .7412 .5 .61 |
|
P2 .3253 .4149 0 .55 |
|
O1 .0823 .8729 .5 .87 |
|
O2 .0631 .6192 .5 1.79 |
|
O3 .3059 .7376 .3090 1.23 |
|
O4 .4180 .5547 0 .87 |
|
O5 .4723 .3067 0 1.04 |
|
O6 .2138 .3978 .1976 .91 |
|
O7 .1575 .8999 0 1.16 |
|
O8 .0735 .6317 0 1.34 |
|
Wat .2524 .1117 .2720 2.52 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Bredigite |
 |
Moore P B, Araki T |
 |
American Mineralogist 61 (1976) 74-87 |
|
The crystal structure of bredigite and the genealogy of some alkaline earth |
|
orthosilicates |
|
_database_code_amcsd 0000494 |
|
10.909 18.340 6.739 90 90 90 P2nn |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 0 0 .707 .00488 .00123 .00502 0 0 .00068 |
|
Ba 0 0 0 .293 .00488 .00123 .00502 0 0 .00068 |
|
Ca2 .5016 0 0 .00537 .00064 .00518 0 0 -.00031 |
|
Ca3 .2362 .2284 -.0003 .00147 .00049 .00412 .0004 -.00030 -.00027 |
|
Ca4 .7728 .2272 .0056 .00181 .00100 .00527 .0001 -.00085 .00000 |
|
Ca5 .2564 .4103 .1540 .88 .00272 .00110 .00650 -.00041 -.00021 .00093 |
|
Mg3 .2564 .4103 .1540 .12 .00272 .00110 .00650 -.00041 -.00021 .00093 |
|
Ca6 .7556 .4119 .1614 .00298 .00067 .00334 -.00073 -.00138 -.00074 |
|
Ca7 .0081 .1722 .3310 .00308 .00092 .00584 -.00052 .0002 -.00040 |
|
Ca8 .5061 .1654 .3008 .00213 .00162 .00550 -.0007 .0009 .00039 |
|
Mg1 -.0003 .5 0 .64 .00124 .00059 .00456 0 0 .00030 |
|
Mn1 -.0003 .5 0 .36 .00124 .00059 .00456 0 0 .00030 |
|
Mg2 .5002 .5 0 .93 .00075 .00036 .00228 0 0 -.00007 |
|
Mn2 .5002 .5 0 .07 .00075 .00036 .00228 0 0 -.00007 |
|
Si1 .7542 .0811 .2188 1.0 |
|
Si2 .2594 .0798 .2199 0.7 |
|
Si3 .0037 .1649 -.2341 0.8 |
|
Si4 .0043 .3364 .2831 0.8 |
|
O1 .6388 .0259 .2695 2.4 |
|
O2 .8681 .0495 .3444 1.5 |
|
O3 .7196 .1605 .3054 1.1 |
|
O4 .7885 .0883 -.0081 2.1 |
|
O5 .1285 .0609 .3311 2.2 |
|
O6 .3626 .0241 .2900 0.9 |
|
O7 .2923 .1592 .3233 1.7 |
|
O8 .2294 .0913 -.0103 1.1 |
|
O9 -.1130 .1991 -.3463 4.6 |
|
O10 .1249 .1985 -.3393 0.3 |
|
O11 -.0042 .0796 -.2794 2.1 |
|
O12 .0057 .1912 -.0110 2.2 |
|
O13 -.1219 .2900 .25 0.6 |
|
O14 .1198 .2850 .2699 2.0 |
|
O15 .0127 .3969 .1015 1.3 |
|
O16 -.0006 .3760 .4934 1.2 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Painite |
 |
Moore P B, Araki T |
 |
American Mineralogist 61 (1976) 88-94 |
|
Painite, CaZrB[Al9O18]: Its crystal structure and relation to jeremejevite, |
|
B5[X3Al6(OH)3O15], and fluoborite, B3[Mg9(F,OH)9O9] |
|
_database_code_amcsd 0000495 |
|
8.715 8.715 8.472 90 90 120 P6_3 |
|
atom x y z Biso |
|
Zr 2/3 1/3 1/4 .57 |
|
Ca 0 0 .4929 1.23 |
|
Al1 .3329 .3373 .7490 .61 |
|
Al2 .3425 .3625 .0791 .63 |
|
Al3 .3437 .3596 .4224 .54 |
|
B .3333 .6667 .2495 .84 |
|
O1 .3992 .5518 .2495 .81 |
|
O2 .4052 .5237 .5919 .69 |
|
O3 .4060 .5235 .9070 .54 |
|
O4 .3281 .2186 .2503 .69 |
|
O5 .3019 .1935 .5807 .58 |
|
O6 .2983 .1912 .9165 .73 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Braunite |
 |
Moore P B, Araki T |
 |
American Mineralogist 61 (1976) 1226-1240 |
|
Braunite: its structure and relationship to bixbyite, and some insights on the |
|
genealogy of fluorite derivative structures |
|
_database_code_amcsd 0000543 |
|
9.408 9.408 18.668 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 .25 .125 .00350 .00350 .00040 -.00240 0 0 |
|
Mn2 0 0 0 .00149 .00176 .00038 -.00033 -.00014 .00003 |
|
Mn3 .25 .2157 0 .00170 .00137 .00041 0 .00012 0 |
|
Mn4 .2318 .4818 .125 .00155 .00155 .00038 -.00017 -.00002 .00002 |
|
Si 0 .25 .375 .00130 .00130 .00048 0 0 0 |
|
O1 .1487 .8537 .9453 .00238 .00188 .00055 .00017 -.00005 -.00002 |
|
O2 .1457 .0734 .0569 .00155 .00146 .00058 -.00023 -.00080 .00031 |
|
O3 .0787 .1347 .9250 .00226 .00155 .00067 .00007 -.00023 .00006 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Gerstmannite |
 |
Moore P B, Araki T |
 |
American Mineralogist 62 (1977) 51-59 |
|
Gerstmannite, a new zinc silicate mineral and a novel cubic close-packed oxide |
|
structure |
|
_database_code_amcsd 0000554 |
|
8.185 18.650 6.256 90 90 90 Bbcm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn .0072 .3959 .5 .786 .00288 .00062 .00474 0 0 0 |
|
Mg .0072 .3959 .5 .214 .00288 .00062 .00474 0 0 0 |
|
Mg .25 .5 .25 .00439 .00049 .00482 .00001 -.00107 .00009 |
|
Zn .4003 .25 .25 .00396 .00047 .00437 0 0 .00009 |
|
Si .1442 .3458 0 .00274 .00039 .00452 -.00006 0 0 |
|
OH1 0 .5 .2822 .00192 .00052 .00620 .00009 0 0 |
|
OH2 .2501 .4306 .5 .00424 .00057 .00394 -.00009 0 0 |
|
O1 .2484 .4205 0 .00367 .00028 .00592 -.00029 0 0 |
|
O2 .2775 .2793 0 .00430 .00063 .00483 .00092 0 0 |
|
O3 .0294 .3373 .2112 .00412 .00050 .00711 -.00014 .00213 -.00035 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Samuelsonite |
 |
Moore P B, Araki T |
 |
American Mineralogist 62 (1977) 229-245 |
|
Samuelsonite: its crystal structure and relation to apatite and octacalcium |
|
phosphate |
|
_database_code_amcsd 0000561 |
|
18.495 6.805 14.000 90 112.75 90 C2/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba1 .5 .5 .5 .42 .00282 .00671 .01112 0 .00259 0 |
|
Ca2 .4184 .5 .4133 .46 .00167 .00729 .00265 0 .00071 0 |
|
Fe1 0 .2376 0 .41 .00124 .00580 .00148 0 .00061 0 |
|
Na1 0 .2376 0 .41 .00124 .00580 .00148 0 .00061 0 |
|
Mn2 .0607 0 .2466 .90 .00101 .01728 .00201 0 .00087 0 |
|
Na2 .0607 0 .2466 .10 .00101 .01728 .00201 0 .00087 0 |
|
Ca1 .4103 0 .1575 .001056 .00586 .00185 0 .00071 0 |
|
Ca2 .1163 .5 .4246 .00115 .00521 .00185 0 .00065 0 |
|
Ca3 .2584 .2528 .3058 .00174 .00524 .00204 .00019 .00106 .00013 |
|
P1 .1622 0 .1046 .00090 .00457 .00139 0 .00069 0 |
|
P2 .4126 0 .3714 .00097 .00704 .00154 0 .00067 0 |
|
P3 .1868 0 .4461 .00118 .00497 .00125 0 .00074 0 |
|
P4 .0772 .5 .1579 .00098 .00553 .00140 0 .00064 0 |
|
P5 .3665 .5 .1831 .00104 .00438 .00145 0 .00066 0 |
|
Al .25 .25 0 .00093 .00485 .00127 -.00023 .00068 -.00015 |
|
O1 .0751 0 .0284 .00094 .00782 .00207 0 .00065 0 |
|
O2 .1634 0 .2156 .00140 .00897 .00143 0 .00104 0 |
|
O3 .2054 .1838 .0947 .00105 .00485 .00212 -.00060 .00102 .00028 |
|
O4 .3386 0 .2716 .00092 .00550 .00165 0 .00055 0 |
|
O5 .4816 0 .3388 .00104 .01348 .00152 0 .00061 0 |
|
O6 .4087 .1810 .4352 .00176 .01123 .00225 -.00530 .00117 -.00166 |
|
O7 .2642 0 .4304 .00126 .00964 .00176 0 .00071 0 |
|
O8 .2037 0 .5601 .00248 .00738 .00098 0 .00099 0 |
|
O9 .1403 .1803 .3901 .00175 .00853 .00144 .00152 .00053 -.00008 |
|
O10 .0834 .5 .0516 .00121 .01248 .00160 0 .00090 0 |
|
O11 .1545 .5 .2492 .00145 .00745 .00185 0 .00081 0 |
|
O12 .0278 .3172 .1594 .00132 .00743 .00231 -.00012 .00087 .00024 |
|
O13 .3192 .5 .2509 .00201 .00425 .00190 0 .00140 0 |
|
O14 .4539 .5 .2540 .00139 .01062 .00197 0 -.00005 0 |
|
O15 .3467 .3147 .1131 .00106 .00567 .00139 .00017 .00057 -.00000 |
|
OH .2081 .5 -.0031 .00090 .00259 .00199 0 .00096 0 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Holdenite |
 |
Moore P B, Araki T |
 |
American Mineralogist 62 (1977) 513-521 |
|
Holdenite, a novel cubic close-packed structure |
|
Note: sample is from the zinc mines at Franklin, Sussex County, New Jersey, USA |
|
_database_code_amcsd 0000581 |
|
11.99 31.46 8.697 90 90 90 Abma |
|
atom x y z occ Biso |
|
Mn1 0 .10108 0 .53 .91 |
|
Mg1 0 .10108 0 .47 .91 |
|
Mn2 0 .20493 0 .92 .79 |
|
Mg2 0 .20493 0 .08 .79 |
|
Mn3 .37353 .05137 .21843 1.00 |
|
Mn4 .36297 .15428 .22701 .84 |
|
Si .25 .25 .1150 .59 |
|
As .12961 .10069 .36268 .64 |
|
Zn1 .11099 0 .10650 .86 |
|
Zn2 .13073 .20123 .36797 .79 |
|
O1 .1347 .2522 .0142 .80 |
|
O2 .2473 .2063 .2158 .89 |
|
O3 .1346 .1453 .4742 .89 |
|
O4 .1382 .0578 .4761 1.04 |
|
O5 .0089 .1010 .2597 .99 |
|
O6 .2396 .1020 .2405 .95 |
|
OH1 .2517 0 .2276 .89 |
|
OH2 -.0034 0 .2700 .95 |
|
OH3 .1173 .0511 -.0247 .92 |
|
OH4 .1113 .1502 -.0308 .91 |
|
OH5 -.0092 .2022 .2552 .89 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Overite |
 |
Moore P B, Araki T |
 |
American Mineralogist 62 (1977) 692-702 |
|
Overite, segelerite, and jahnsite: a study in combinatorial polymorphism |
|
_database_code_amcsd 0000582 |
|
14.723 18.746 7.107 90 90 90 Pbca |
|
atom x y z Biso |
|
Ca .00588 .24948 .2424 1.30 |
|
Mg .12809 .50033 .7518 1.07 |
|
Al .25686 .25054 .2490 .65 |
|
P1 .38899 .34886 .4936 .72 |
|
P2 .12512 .34936 .5056 .73 |
|
O1 .3431 .3192 .6707 1.30 |
|
O2 .3566 .3074 .3177 .84 |
|
O3 .4920 .3318 .5104 1.16 |
|
O4 .3738 .4285 .4766 1.25 |
|
O5 .1551 .3060 .6808 1.08 |
|
O6 .1713 .3224 .3254 1.20 |
|
O7 .0222 .3312 .4862 .91 |
|
O8 .1390 .4289 .5304 1.04 |
|
OH .2549 .2912 -.0004 .84 |
|
Wat1 .2683 .5080 .7495 1.41 |
|
Wat2 -.0129 .4952 .7527 1.83 |
|
Wat3 .1335 .4210 .9591 1.49 |
|
Wat4 .1182 .5792 .5436 1.46 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Segelerite |
 |
Moore P B, Araki T |
 |
American Mineralogist 62 (1977) 692-702 |
|
Overite, segelerite, and jahnsite: a study in combinatorial polymorphism |
|
_database_code_amcsd 0000583 |
|
14.826 18.751 7.307 90 90 90 Pbca |
|
atom x y z Biso |
|
Ca .0086 .2469 .2442 1.33 |
|
Mg .1264 .5009 .7522 1.14 |
|
Fe .2593 .2486 .2421 .64 |
|
P1 .3967 .3497 .4914 .79 |
|
P2 .1225 .3515 .5075 .70 |
|
O1 .3497 .3212 .6658 1.25 |
|
O2 .3668 .3076 .3217 .76 |
|
O3 .4992 .3326 .5037 1.28 |
|
O4 .3821 .4281 .4869 1.22 |
|
O5 .1536 .3089 .6824 1.11 |
|
O6 .1703 .3255 .3366 1.63 |
|
O7 .0203 .3300 .4905 1.32 |
|
O8 .1400 .4314 .5431 .61 |
|
OH .2577 .2967 .0051 1.28 |
|
Wat1 .2681 .5086 .7551 1.15 |
|
Wat2 -.0114 .4913 .7405 1.83 |
|
Wat3 .1325 .4218 .9567 .91 |
|
Wat4 .1191 .5810 .5504 1.60 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Hematolite |
 |
Moore P B, Araki T |
 |
American Mineralogist 63 (1978) 150-159 |
|
Hematolite: A complex dense-packed sheet structure |
|
_database_code_amcsd 0000610 |
|
8.275 8.275 36.600 90 90 120 R3 |
|
atom x y z occ Biso |
|
Mn1 0 0 0 1.64 |
|
Mn2 2/3 1/3 .2155 1.78 |
|
Mn3 .3124 .4243 .0739 1.65 |
|
Mn4 .4111 .1116 .1419 1.64 |
|
Al5 .0935 .4750 .2747 .84 1.87 |
|
Mn5 .0935 .4750 .2747 .16 1.87 |
|
Al6 .2503 .1951 .2765 .44 1.49 |
|
Mn6 .2503 .1951 .2765 .56 1.49 |
|
Al7 0 0 .0809 .58 1.46 |
|
Fe7 0 0 .0809 .42 1.46 |
|
As1 0 0 .1949 1.36 |
|
As2 1/3 2/3 .1395 1.38 |
|
As3 2/3 1/3 .0608 1.59 |
|
O1 0 0 .2422 1.24 |
|
O2 2/3 1/3 .1076 .71 |
|
O3 .0590 .2181 .1792 1.85 |
|
O4 .1390 .4986 .1134 1.43 |
|
O5 .6003 .1182 .0449 3.06 |
|
OH1 1/3 2/3 .0454 1.21 |
|
OH2 1/3 2/3 .3007 2.41 |
|
OH3 .0596 .2107 .0468 1.77 |
|
OH4 .2252 .1778 .1095 1.58 |
|
OH5 .6316 .1180 .1733 1.84 |
|
OH6 .2855 .4356 .2474 2.27 |
|
OH7 .4171 .1243 .2434 1.97 |
|
OH8 .0538 .2465 .3037 1.80 |
|
OH9 .5956 .0682 .3088 2.20 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnussonite |
 |
Moore P B, Araki T |
 |
American Mineralogist 64 (1979) 390-401 |
|
Magnussonite, manganese arsenite, a fluorite derivative structure |
|
_database_code_amcsd 0000713 |
|
19.680 19.680 19.680 90 90 90 Ia-3d |
|
atom x y z occ |
|
Mn1 .25 .375 0 .95 |
|
Mg1 .25 .375 0 .05 |
|
Mn2 .23263 .125 .01737 .33 |
|
Cu2 .23263 .125 .01737 .17 |
|
Mn3 .375 .26423 .01423 .94 |
|
Mg3 .375 .26423 .01423 .06 |
|
Mn4 .11266 .36266 .125 .90 |
|
Mg4 .11266 .36266 .125 .10 |
|
Mn5 .00750 .01340 -.00073 .158 |
|
As .49912 .36620 .00839 |
|
O1 .56979 .32014 .03660 |
|
O2 .46116 .31841 -.05683 |
|
O3 .44445 .33379 .07270 |
|
Cl .14136 .10864 .125 .267 |
|
OH .14136 .10864 .125 .067 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
(NH4)H8Fe3(PO4)6(H2O)6 |
| |
Moore P B, Araki T |
 |
American Mineralogist 64 (1979) 587-592 |
|
Crystal structure of synthetic (NH4)H8Fe3(PO4)6(H2O)6 |
|
_database_code_amcsd 0000736 |
|
9.151 9.151 16.862 90 90 120 P3c1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 0 0 0 0.00316 0.00316 0.00086 0.00158 0 0 |
|
Fe2 2/3 1/3 .1983 0.00327 0.00327 0.00031 0.00164 0 0 |
|
Fe3 2/3 1/3 -.0806 0.00322 0.00322 0.00060 0.00161 0 0 |
|
P1 .8885 .2730 .0603 0.00319 0.00408 0.00066 0.00175 0.00006 -.00003 |
|
P2 .5583 .5267 .3310 0.00630 0.00565 0.00120 0.00374 0.00011 -.00073 |
|
NH1 1/3 2/3 .1635 0.02103 0.02103 0.00409 0.01051 0 0 |
|
O1 .7912 .2459 -.0156 0.00468 0.00630 0.00126 0.00343 0.00142 0.00101 |
|
O2 .9598 .1535 .0652 0.00304 0.00929 0.00093 0.00257 0.00072 0.00182 |
|
OH3 .0433 .4595 .0598 0.01205 0.00883 0.00204 0.00844 0.00006 0.00016 |
|
O4 .7902 .2493 .1373 0.00299 0.00891 0.00119 0.00278 -.00023 -.00107 |
|
O5 .5296 .4040 .2650 0.00510 0.00624 0.00144 0.00188 0.00118 -.00011 |
|
OH6 .7122 .7053 .3107 0.00428 0.00538 0.00397 0.00046 0.00073 -.00209 |
|
O7 .3999 .5354 .3482 0.00538 0.00543 0.00177 0.00289 0.00099 -.00070 |
|
OH8 .6110 .4684 .4089 0.01880 0.01614 0.00153 0.01423 0.00026 0.00039 |
|
Wat1 .1644 .1878 -.0755 0.00641 0.00708 0.00181 0.00270 0.00200 -.00023 |
|
Wat2 .1845 .2786 .2050 0.02269 0.06049 0.00365 0.02982 -.00443 -.00974 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Armangite |
 |
Moore P B, Araki T |
 |
American Mineralogist 64 (1979) 748-757 |
|
Armangite, Mn26[As6(OH)4O14][As6O18]2[CO3], a fluorite derivative structure |
|
_database_code_amcsd 0000738 |
|
13.491 13.491 8.855 90 90 120 P-3 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
C 0 0 0 .00214 .00214 .00220 .00107 0 0 |
|
Mn1 1/3 2/3 .30314 .00149 .00149 .00259 .00074 0 0 |
|
Mn2 .33535 .16007 .30385 .00173 .00166 .00187 .00088 0.00005 -.00001 |
|
Mn3 .33164 .41219 .31632 .00178 .00169 .00503 .00091 -.00045 -.00017 |
|
Mn4 .09437 .41460 .35678 .00179 .00168 .00436 .00095 -.00019 -.00035 |
|
Mn5 .25044 .24126 -.00272 .00168 .00468 .00238 .00092 0.00007 -.00015 |
|
As1 .09897 .18907 .34454 .00153 .00157 .00274 .00083 0.00017 0.00020 |
|
As2 .58542 .17085 .37161 .00144 .00139 .00302 .00069 -.00015 0.00009 |
|
As3 .29352 .49418 .00731 .00234 .00163 .00245 .00086 0.00000 -.00011 |
|
O1 .2214 .2285 .2336 .00142 .00261 .00314 .00117 0.00015 -.00013 |
|
O2 .0231 .2427 .2397 .00154 .00250 .00346 .00141 -.00015 -.00036 |
|
O3 .1725 .3175 .4549 .00267 .00241 .00220 .00141 -.00069 -.00099 |
|
O4 .4425 .0760 .3270 .00133 .00209 .00543 .00069 -.00070 -.00008 |
|
O5 .5761 .1706 .5760 .00206 .00290 .00324 .00110 -.00038 -.00089 |
|
O6 .6540 .0881 .3750 .00158 .00218 .00536 .00089 0.00004 -.00080 |
|
O7 .3855 .4398 .0676 .00262 .00413 .00510 .00216 -.00011 0.00059 |
|
O8 .2425 .4961 .1916 .00276 .00274 .00286 .00106 0.00041 -.00033 |
|
O9 .1844 .3588 .9427 .00190 .00202 .00226 .00074 -.00022 -.00062 |
|
O10 .1115 .0520 0 .5 .00232 .00328 .00807 .00113 -.00048 -.00088 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Senegalite |
 |
Keegan T D, Araki T, Moore P B |
 |
American Mineralogist 64 (1979) 1243-1247 |
|
Senegalite, Al2(OH)3(H2O)(PO4), a novel structure type |
|
_database_code_amcsd 0000752 |
|
7.675 9.711 7.635 90 90 90 P2_1nb |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al(1) .5 .19887 .52290 .00240 .00116 .00280 0.0001 -.0003 0 |
|
Al(2) .8832 .34948 .66200 .00220 .00135 .00280 0.0001 -.0003 -.0001 |
|
P .5193 .48252 .68687 .00224 .00111 .00269 0.0001 -.0002 0.0000 |
|
O(1) .7179 .4818 .7206 .00210 .00170 .00650 -.0001 -.0008 0.0004 |
|
O(2) .4311 .5615 .8375 .00400 .00170 .00460 -.0001 -.0008 0.0010 |
|
O(3) .4465 .3349 .6882 .00380 .00150 .00470 -.0006 0.0009 -.0003 |
|
O(4) .4845 .5502 .5116 .00570 .00280 .00400 0.0008 0.0007 -.0011 |
|
OH(1) .7255 .2552 .5134 .00260 .00270 .00430 0.0007 -.0002 0.0012 |
|
OH(2) .0423 .4254 .8294 .00240 .00180 .00400 -.0003 -.0004 0.0004 |
|
OH(3) .8310 .2452 .8698 .00310 .00150 .00380 0.0005 -.0006 -.0005 |
|
Wat .0521 .2018 .6050 .00430 .00210 .00600 0.0004 0.0012 0.0001 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Paulmooreite |
 |
Araki T, Moore P B, Brunton G D |
 |
American Mineralogist 65 (1980) 340-345 |
|
The crystal structure of paulmooreite, Pb2[As2O5]: dimeric arsenite groups |
|
_database_code_amcsd 0000778 |
|
13.584 5.650 8.551 90 108.78 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Pb1 .87944 .34777 .85850 .00210 .01403 .00522 -.00028 .00068 -.00074 |
|
Pb2 .19928 .65316 .65005 .00202 .01342 .00609 -.00045 .00102 0.00062 |
|
As1 .93649 .87122 .61423 .00183 .01206 .00520 -.00014 .00119 0.00057 |
|
As2 .12882 .12912 .88433 .00186 .01284 .00550 0.00052 .00123 -.00024 |
|
O1 .8488 .6698 .6518 .00221 .01195 .00885 -.00071 .00155 -.00120 |
|
O2 .8642 .1238 .6227 .00206 .01297 .00607 0.00091 .00087 -.00099 |
|
O3 .0316 .8904 .8209 .00193 .02612 .00593 -.00417 .00022 0.00158 |
|
O4 .2060 .0530 .7597 .00210 .01800 .00801 -.00066 .00289 -.00115 |
|
O5 .1999 .9990 .0698 .00295 .01989 .00434 -.00163 .00014 0.00029 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Fillowite |
 |
Araki T, Moore P B |
 |
American Mineralogist 66 (1981) 827-842 |
|
Fillowite, Na2Ca(Mn,Fe)7(PO4)6: Its crystal structure |
|
_database_code_amcsd 0000842 |
|
15.282 15.282 43.507 90 90 120 R-3 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn1 0 0 0 .62 0.0095 0.0095 0.0126 .00475 0 0 |
|
Ca1 0 0 0 .38 0.0095 0.0095 0.0126 .00475 0 0 |
|
Mn2 0 0 .5 0.0096 0.0096 0.0106 0.0048 0 0 |
|
Fe3 0 0 .10083 0.0108 0.0108 0.0152 0.0054 0 0 |
|
Fe4 0 0 .32463 0.0117 0.0117 0.0119 .00585 0 0 |
|
Mn5 0 0 .39880 0.0095 0.0095 0.0135 .00475 0 0 |
|
Mn6 .42839 .24706 .05159 0.0110 0.0175 0.0118 0.0078 0.0000 -.0009 |
|
Mn7 .11125 .57169 .03778 0.0099 0.0184 0.0107 0.0079 -.0007 0.0001 |
|
Mn8 .00343 .32387 .08210 .33 0.0097 0.0107 0.0128 0.0042 0.0009 0.0010 |
|
Fe8 .00343 .32387 .08210 .67 0.0097 0.0107 0.0128 0.0042 0.0009 0.0010 |
|
Mn9 .26360 .33025 .08576 0.0114 0.0104 0.0103 0.0051 0.0000 -.0002 |
|
Mn10 .57395 .08154 .12440 0.0137 0.0076 0.0192 0.0045 0.0053 0.0017 |
|
Mn11 .22241 .10811 .13377 0.0121 0.0091 0.0177 0.0060 0.0041 0.0017 |
|
Na1 0 0 .17485 .91 0.0199 0.0199 0.0165 .00995 0 0 |
|
Ca1 0 0 .17485 .09 0.0199 0.0199 0.0165 .00995 0 0 |
|
Na2 0 0 .24871 .90 0.0326 0.0326 0.0216 0.0163 0 0 |
|
Ca2 0 0 .24871 .10 0.0326 0.0326 0.0216 0.0163 0 0 |
|
Na3 .07920 .42728 .16515 0.0391 0.0350 0.0194 0.0288 0.0032 0.0069 |
|
Ca4 .26607 .29074 .00104 .65 0.0340 0.0288 0.0154 0.0279 -.0037 -.0029 |
|
Na4 .26607 .29074 .00104 .35 0.0340 0.0288 0.0154 0.0279 -.0037 -.0029 |
|
P1 .19099 .43418 .02780 0.0070 0.0075 0.0082 0.0034 0.0003 0.0004 |
|
P2 .53388 .11487 .03893 0.0119 0.0069 0.0107 0.0040 0.0013 0.0001 |
|
P3 .54217 .09121 .19936 0.0081 0.0070 0.0106 0.0034 0.0001 -.0002 |
|
P4 .21794 .12273 .20976 0.0102 0.0080 0.0112 0.0047 -.0029 -.0021 |
|
P5 .22502 .46060 .22200 0.0076 0.0071 0.0078 0.0033 -.0001 0.0002 |
|
P6 .46755 .21656 .27903 0.0099 0.0106 0.0115 0.0062 0.0002 -.0012 |
|
O1 .16384 .38196 -.00371 0.0120 0.0107 0.0105 0.0044 -.0023 -.0024 |
|
O2 .25347 .55116 .02559 0.0165 0.0059 0.0115 -.0003 0.0016 0.0008 |
|
O3 .25597 .39869 .04487 0.0137 0.0203 0.0139 0.0131 0.0017 0.0042 |
|
O4 .09274 .41058 .04415 0.0106 0.0194 0.0150 0.0086 0.0040 0.0027 |
|
O5 .46016 .12678 .06001 0.0144 0.0115 0.0170 0.0052 0.0086 0.0010 |
|
O6 .55695 .03458 .05085 0.0189 0.0108 0.0209 0.0092 -.0047 0.0007 |
|
O7 .63683 .21482 .03920 0.0130 0.0091 0.0215 0.0059 0.0027 0.0031 |
|
O8 .48812 .09088 .00646 0.0286 0.0181 0.0132 0.0132 -.0021 -.0025 |
|
O9 .54102 .03154 .17097 0.0150 0.0107 0.0134 0.0049 0.0010 -.0027 |
|
O10 .62717 .20328 .19749 0.0115 0.0074 0.0162 0.0036 0.0019 -.0004 |
|
O11 .43952 .08876 .20189 0.0103 0.0140 0.0150 0.0071 0.0017 0.0035 |
|
O12 .55031 .04003 .22916 0.0130 0.0130 0.0147 0.0078 -.0012 0.0028 |
|
O13 .23250 .07960 .17998 0.0274 0.0235 0.0132 0.0153 -.0014 -.0057 |
|
O14 .12532 .13521 .20748 0.0108 0.0124 0.0282 0.0066 -.0062 -.0047 |
|
O15 -.11095 .23987 .11603 0.0081 0.0123 0.0162 0.0054 0.0044 0.0038 |
|
O16 .19863 .04226 .23476 0.0198 0.0105 0.0135 0.0074 -.0031 0.0001 |
|
O17 .27073 .52738 .19431 0.0263 0.0129 0.0144 0.0089 0.0070 0.0067 |
|
O18 .10715 .40130 .21959 0.0072 0.0141 0.0170 0.0037 -.0014 -.0039 |
|
O19 .25370 .37674 .22244 0.0127 0.0119 0.0140 0.0079 -.0032 -.0011 |
|
O20 .25286 .51960 .25266 0.0154 0.0089 0.0120 0.0053 -.0013 -.0029 |
|
O21 .52428 .24646 .24824 0.0121 0.0178 0.0189 0.0032 0.0072 -.0008 |
|
O22 .38217 .10219 .27484 0.0111 0.0108 0.0187 0.0038 0.0021 -.0020 |
|
O23 .41433 .27752 .28429 0.0206 0.0195 0.0180 0.0168 0.0036 0.0006 |
|
O24 .53077 .22013 .30646 0.0264 0.0287 0.0284 0.0187 -.0156 -.0097 |
|
|
| 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) |
| |
Moore P B, Araki T, Merlino S, Mellini M, Zanazzi P F |
 |
American Mineralogist 66 (1981) 1034-1049 |
|
The arrojadite-dickinsonite series, KNa4Ca(Fe,Mn)14Al(OH)2(PO4)12: |
|
Crystal structure and crystal chemistry |
|
sample NM |
|
Locality: Nancy mine, North Groton, New Hampshire, USA |
|
_database_code_amcsd 0000846 |
|
24.692 10.031 16.453 90 105.78 90 A2/a |
|
atom x y z occ |
|
Al1 0 .5 0 |
|
Fe1 .47321 .89531 .22048 |
|
Fe2 .26656 .00954 .21173 |
|
Fe3 .14023 .01559 .10524 |
|
Fe4 .40367 .25041 .02298 |
|
Fe5 .39990 .74383 .03394 |
|
Fe6 .35132 .70124 .20352 |
|
Fe7 .34199 .29518 .21822 |
|
Ca .48587 .22363 .23404 .5 |
|
Na1 .11986 .51637 .13523 |
|
Na2 0 0 0 .5 |
|
Na3 .25 .1248 0 .5 |
|
Na4 .4560 .9448 .2037 .5 |
|
K .25 .5090 0 |
|
P1 .36662 .01006 .11457 .5 |
|
P2 .33440 .99720 .08030 .5 |
|
P3 .42435 .46788 .13165 |
|
P4 .03946 .25200 .12680 |
|
P5 .04849 .76821 .10200 |
|
P6 .21262 .72485 .12932 |
|
P7 .20536 .30030 .14028 |
|
O1 .3677 .0625 .0258 |
|
O2 .3633 -.1412 .1122 |
|
O3 .3179 .0734 .1382 .5 |
|
O4 .4220 .0469 .1821 .5 |
|
O5 .2718 .9540 .0224 .5 |
|
O6 .3231 .0860 .1479 .5 |
|
O7 .4456 .4443 .0519 |
|
O8 .3909 .5970 .1207 |
|
O9 .3872 .3430 .1317 |
|
O10 .4725 .4678 .2131 |
|
O11 .0752 .1662 .0843 |
|
O12 .0367 .3958 .0950 |
|
O13 -.0199 .1897 .1101 |
|
O14 .0644 .2542 .2238 |
|
O15 .0489 .6431 .0458 |
|
O16 .0803 .8734 .0636 |
|
O17 -.0114 .8142 .0967 |
|
O18 .0793 .7371 .1939 |
|
O19 .1712 .6753 .0486 |
|
O20 .2709 .6765 .1296 |
|
O21 .2105 .8783 .1348 |
|
O22 .1952 .6648 .2057 |
|
O23 .1646 .3456 .0562 |
|
O24 .2644 .3551 .1456 |
|
O25 .2055 .1470 .1443 |
|
O26 .1847 .3561 .2151 |
|
F .1395 .0035 .2301 |
|
|
| 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) |
| |
Moore P B, Araki T, Merlino S, Mellini M, Zanazzi P F |
 |
American Mineralogist 66 (1981) 1034-1049 |
|
The arrojadite-dickinsonite series, KNa4Ca(Fe,Mn)14Al(OH)2(PO4)12: |
|
Crystal structure and crystal chemistry |
|
sample NP |
|
Locality: Nickel Plate mine, Keystone, South Dakota, USA |
|
_database_code_amcsd 0000847 |
|
24.730 10.057 16.526 90 105.78 90 A2/a |
|
atom x y z occ |
|
Al1 0 .5 0 |
|
Fe1 .4738 .8957 .2202 |
|
Fe2 .2674 .0078 .2123 |
|
Fe3 .1394 .0142 .1066 |
|
Fe4 .4036 .2496 .0222 |
|
Fe5 .4004 .7434 .0334 |
|
Fe6 .3517 .6992 .2044 |
|
Fe7 .3432 .2945 .2193 |
|
Ca1 .4848 .2223 .2322 .5 |
|
Na1 .1202 .5150 .1289 |
|
Na2 0 0 0 .5 |
|
Na3 .25 .1460 0 .5 |
|
Na4 .4567 .9417 .2077 .5 |
|
K .25 .5043 0 |
|
P1 .3662 .0085 .1130 .5 |
|
P2 .3354 .9948 .0799 .5 |
|
P3 .4246 .4670 .1303 |
|
P4 .0385 .2518 .1259 |
|
P5 .0474 .7673 .1023 |
|
P6 .2115 .7241 .1304 |
|
P7 .2045 .2972 .1425 |
|
O1 .3675 .0614 .0250 |
|
O2 .3635 -.1416 .1120 |
|
O3 .3220 .0770 .1426 .5 |
|
O4 .4222 .0462 .1807 .5 |
|
O5 .2720 .9678 .0234 .5 |
|
O6 .4222 .0462 .1807 .5 |
|
O7 .4450 .4448 .0501 |
|
O8 .3924 .5879 .1213 |
|
O9 .3871 .3445 .1301 |
|
O10 .4733 .4637 .2103 |
|
O11 .0751 .1664 .0842 |
|
O12 .0360 .3951 .0941 |
|
O13 -.0206 .1891 .1078 |
|
O14 .0623 .2533 .2224 |
|
O15 .0482 .6428 .0467 |
|
O16 .0794 .8719 .0652 |
|
O17 -.0126 -.8139 .0961 |
|
O18 .0770 .7357 .1939 |
|
O19 .1703 .6785 .0484 |
|
O20 .2703 .6781 .1315 |
|
O21 .2088 .8773 .1395 |
|
O22 .1938 .6604 .2044 |
|
O23 .1653 .3402 .0583 |
|
O24 .2632 .3509 .1516 |
|
O25 .2052 .1447 .1489 |
|
O26 .1824 .3541 .2156 |
|
F .1383 .0013 .2315 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Dickinsonite-(KMnNa) |
| |
Moore P B, Araki T, Merlino S, Mellini M, Zanazzi P F |
 |
American Mineralogist 66 (1981) 1034-1049 |
|
The arrojadite-dickinsonite series, KNa4Ca(Fe,Mn)14Al(OH)2(PO4)12: |
|
crystal structure and crystal chemistry |
|
sample BR |
|
Locality: Branchville, Connecticut, USA |
|
_database_code_amcsd 0000848 |
|
24.940 10.131 16.722 90 105.60 90 A2/a |
|
atom x y z occ |
|
Al 0 .5 0 |
|
Fe1 .47856 .88682 .22519 |
|
Fe2 .26879 .00654 .21154 |
|
Fe3 .13944 .01293 .10620 |
|
Fe4 .40442 .24825 .02195 |
|
Fe5 .40102 .74524 .03375 |
|
Fe6 .35182 .69839 .20674 |
|
Fe7 .34356 .29531 .22190 |
|
Ca .48542 .22242 .23362 .5 |
|
Na1 .12070 .51223 .12679 |
|
Na2 0 0 0 .5 |
|
Na3 .25 .1600 0 .5 |
|
Na4 .45639 .93751 .21059 .5 |
|
K .25 .4960 0 |
|
P1 .3693 .0090 .1168 .5 |
|
P2 .3388 .9987 .0847 .5 |
|
P3 .42283 .46775 .12855 |
|
P4 .03808 .24996 .12487 |
|
P5 .04757 .76632 .10221 |
|
P6 .21185 .72319 .12967 |
|
P7 .20441 .29526 .14445 |
|
O1 .3680 .0624 .0281 |
|
O2 .3643 -.1369 .1139 |
|
O3 .3235 .0762 .1455 .5 |
|
O4 .4246 .0410 .1799 .5 |
|
O5 .2713 .9691 .0277 .5 |
|
O6 .3473 .0797 .1542 .5 |
|
O7 .4438 .4455 .0496 |
|
O8 .3907 .5974 .1190 |
|
O9 .3854 .3460 .1281 |
|
O10 .4702 .4652 .2086 |
|
O11 .0733 .1649 .0818 |
|
O12 .0370 .3924 .0944 |
|
O13 -.0208 .1911 .1070 |
|
O14 .0622 .2476 .2206 |
|
O15 .0485 .6431 .0467 |
|
O16 .0789 .8710 .0646 |
|
O17 -.0114 .8122 .0976 |
|
O18 .0773 .7359 .1929 |
|
O19 .1713 .6816 .0473 |
|
O20 .2705 .6807 .1302 |
|
O21 .2091 .8742 .1403 |
|
O22 .1936 .6563 .2018 |
|
O23 .1665 .3376 .0602 |
|
O24 .2629 .3503 .1545 |
|
O25 .2058 .1438 .1494 |
|
O26 .1813 .3499 .2155 |
|
F .1354 .0009 .2309 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Dixenite |
 |
Araki T, Moore P B |
 |
American Mineralogist 66 (1981) 1263-1273 |
|
Dixenite, CuMn14Fe(OH)6(AsO3)5(SiO4)2(AsO4): Metallic [As4Cu] clusters |
|
in an oxide matrix |
|
_database_code_amcsd 0000853 |
|
8.233 8.233 37.499 90 90 120 R3 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn2 1/3 2/3 .00622 .9 0.0048 0.0048 0.0004 0.0024 0 0 |
|
Mg1 1/3 2/3 .00622 .1 0.0048 0.0048 0.0004 0.0024 0 0 |
|
Fe1 0 0 .25749 0.0028 0.0028 0.0001 0.0014 0 0 |
|
Mn3 .0408 .2617 .06782 0.0041 0.0051 0.0002 0.0024 0.0000 -.0002 |
|
Mn4 .4158 .3359 .12987 0.0045 0.0061 0.0002 0.0029 -.0001 -.0004 |
|
Mn5 .1089 .3976 .19230 0.0042 0.0042 0.0002 0.0022 -.0002 -.0001 |
|
Mn6 .4226 .3154 .26133 0.0035 0.0035 0.0002 0.0019 -.0001 0.0000 |
|
Cu1 1/3 2/3 .31292 .651 0.0029 0.0029 0.0002 0.0015 0 0 |
|
Cu2 1/3 2/3 .00300 .192 0.0038 0.0038 0.0003 0.0019 0 0 |
|
Si1 2/3 1/3 .18792 .860 0.0032 0.0032 0.0001 0.0016 0 0 |
|
As1 2/3 1/3 .18792 .140 0.0032 0.0032 0.0001 0.0016 0 0 |
|
Si2 0 0 .14620 .600 0.0030 0.0030 0.0001 0.0015 0 0 |
|
As2 0 0 .14620 .400 0.0030 0.0030 0.0001 0.0015 0 0 |
|
Si3 1/3 2/3 .11357 .240 0.0029 0.0029 0.0001 0.0015 0 0 |
|
As3 1/3 2/3 .11357 .760 0.0029 0.0029 0.0001 0.0015 0 0 |
|
As4 2/3 1/3 .06992 0.0038 0.0038 0.0001 0.0019 0 0 |
|
As5 1/3 2/3 .25062 0.0037 0.0037 0.0001 0.0018 0 0 |
|
As6 .08854 .37369 .31589 0.0035 0.0042 0.0001 0.0023 0.0000 0.0000 |
|
O1 0 0 .10190 0.0064 0.0064 0.0001 0.0032 0 0 |
|
O2 1/3 2/3 .15840 0.0060 0.0060 0.0002 0.0030 0 0 |
|
O3 2/3 1/3 .23110 0.0035 0.0035 0.0001 0.0018 0 0 |
|
O4 .0899 .4444 .0212 0.0072 0.0055 0.0001 0.0028 -.0001 0.0001 |
|
O5 .4698 .1659 .0949 0.0034 0.0032 0.0002 0.0012 -.0002 -.0003 |
|
O6 .2837 .4545 .0988 0.0045 0.0039 0.0002 0.0030 -.0004 -.0002 |
|
O7 .1655 .2081 .1617 0.0040 0.0026 0.0002 0.0017 0.0000 -.0002 |
|
O8 .5194 .1277 .1707 0.0037 0.0045 0.0001 0.0011 0.0002 -.0001 |
|
O9 .3690 .5010 .2277 0.0050 0.0050 0.0002 0.0034 -.0002 0.0000 |
|
O10 .1468 .2272 .2905 0.0049 0.0039 0.0002 0.0025 0.0000 -.0002 |
|
O11 .4608 .1185 .2956 0.0027 0.0034 0.0001 0.0001 0.0001 0.0002 |
|
OH12 .2140 .1791 .0375 0.0044 0.0047 0.0002 0.0019 -.0002 -.0002 |
|
OH13 .2352 .0814 .2271 0.0050 0.0040 0.0001 0.0025 -.0001 -.0001 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Hyalotekite |
 |
Moore P B, Araki T, Ghose S |
 |
American Mineralogist 67 (1982) 1012-1020 |
|
Hyalotekite, a complex lead borosilicate: Its crystal structure and the |
|
lone-pair effect of Pb(II) |
|
_database_code_amcsd 0000880 |
|
11.310 10.955 10.317 90.43 90.02 90.16 I-1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .1543 .1726 .0043 .290 0.0039 0.0124 0.0089 -.0086 -.0012 -.0023 |
|
Ba1 .1878 .1924 .0109 .710 0.0467 0.0257 0.0123 0.0182 0.0054 0.0032 |
|
Pb2 .8460 .1719 .0046 .291 0.0122 0.0115 0.0100 0.0108 0.0006 -.0017 |
|
Ba2 .8097 .1927 .0105 .709 0.0401 0.0232 0.0129 -.0116 -.0067 0.0024 |
|
Ca1 .9996 .0031 .2289 0.0095 0.0069 0.0094 0.0011 -.0003 0.0007 |
|
Si1 .3172 .4995 .0001 .810 0.0100 0.0156 0.0099 0.0011 -.0010 -.0016 |
|
Be .3172 .4995 .0001 .190 0.0100 0.0156 0.0099 0.0011 -.0010 -.0016 |
|
Si2 .1936 .5267 .2482 0.0085 0.0108 0.0145 0.0009 -.0002 -.0004 |
|
Si3 .8061 .5274 .2480 0.0100 0.0098 0.0141 0.0017 0.0000 -.0005 |
|
Si4 .9994 .3222 .2626 0.0128 0.0086 0.0124 0.0002 -.0011 -.0006 |
|
Si5 .0002 .7224 .2825 0.0122 0.0082 0.0104 0.0010 -.0005 -.0005 |
|
B .4999 .3367 .0305 0.0203 0.0115 0.0101 0.0020 0.0010 0.0008 |
|
O1 .8845 .6385 .3068 0.0259 0.0205 0.0192 -.0093 -.0009 -.0037 |
|
O2 .8833 .4043 .2314 0.0283 0.0249 0.0365 0.0098 -.0015 -.0081 |
|
O3 .1159 .4031 .2325 0.0309 0.0214 0.0363 -.0114 0.0058 -.0042 |
|
O4 .1158 .6385 .3062 0.0236 0.0193 0.0192 0.0115 -.0015 -.0025 |
|
O5 .2328 .5685 .1035 0.0187 0.0152 0.0158 0.0043 0.0004 0.0026 |
|
O6 .7666 .5700 .1031 0.0197 0.0172 0.0178 -.0041 -.0028 0.0008 |
|
O7 .6078 .4054 .0791 0.0207 0.0179 0.0129 0.0007 -.0009 -.0008 |
|
O8 .3935 .4044 .0796 0.0204 0.0192 0.0091 0.0022 0.0002 -.0009 |
|
O9 .5020 .2126 .0868 0.0546 0.0164 0.0143 -.0017 -.0012 0.0004 |
|
O10 .4994 .6660 .1133 0.0178 0.0071 0.0177 0.0009 -.0004 -.0014 |
|
O11 .0007 .7836 .1428 0.0226 0.0165 0.0133 -.0002 -.0018 0.0016 |
|
O12 .9988 .2082 .1657 0.0168 0.0121 0.0109 0.0019 -.0004 -.0006 |
|
O13 .3020 .5075 .3424 0.0095 0.0204 0.0174 0.0028 0.0004 0.0011 |
|
O14 .6973 .5083 .3422 0.0156 0.0202 0.0153 -.0041 0.0013 0.0011 |
|
F 0 0 0 0.0267 0.0266 0.0152 0.0026 0.0022 0.0003 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Surinamite |
 |
Moore P B, Araki T |
 |
American Mineralogist 68 (1983) 804-810 |
|
Surinamite, ca. Mg3Al4Si3BeO16: its crystal structure and relation to |
|
sapphirine, ca. Mg2.8Al7.2Si1.2O16 |
|
_database_code_amcsd 0000907 |
|
9.916 11.384 9.631 90 109.3 90 P2/n |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .47718 .65733 .25876 .589 0.0072 0.0093 0.0072 -.0011 0.0035 0.0002 |
|
Fe1 .47718 .65733 .25876 .411 0.0072 0.0093 0.0072 -.0011 0.0035 0.0002 |
|
Al2 .50124 .37756 .26827 .853 0.0060 0.0066 0.0075 -.0003 0.0035 -.0003 |
|
Fe2 .50124 .37756 .26827 .147 0.0060 0.0066 0.0075 -.0003 0.0035 -.0003 |
|
Al3 .50226 .11446 .25443 .946 0.0054 0.0055 0.0059 -.0001 0.0027 -.0004 |
|
Fe3 .50226 .11446 .25443 .054 0.0054 0.0055 0.0059 -.0001 0.0027 -.0004 |
|
Al4 .25 .25314 .25 0.0085 0.0108 0.1080 0 0.0050 0 |
|
Mg5 .25 .96665 .25 .957 0.0037 0.0063 0.0065 0 0.0027 0 |
|
Fe5 .25 .96665 .25 .043 0.0037 0.0063 0.0065 0 0.0027 0 |
|
Al6 .75 .51164 .25 0.0064 0.0087 0.0071 0 0.0020 0 |
|
Mg7 .75 .25546 .25 .799 0.0046 0.0055 0.0096 0 0.0045 0 |
|
Fe7 .75 .25546 .25 .201 0.0046 0.0055 0.0096 0 0.0045 0 |
|
Mg8 .75 .97460 .25 .950 0.0038 0.0058 0.0063 0 0.0027 0 |
|
Fe8 .75 .97460 .25 .050 0.0038 0.0058 0.0063 0 0.0027 0 |
|
Al9 0 .5 .5 0.0048 0.0078 0.0059 -.0002 0.0017 0.0001 |
|
Be1 .32307 .75235 .45592 .945 0.0062 0.0063 0.0062 -.0005 0.0022 0.0004 |
|
Si1 .32307 .75235 .45592 .055 0.0062 0.0063 0.0062 -.0005 0.0022 0.0004 |
|
Si2 .07671 .88380 .44821 0.0073 0.0084 0.0071 0.0000 0.0032 0.0001 |
|
Si3 .30678 .50165 .43709 0.0074 0.0096 0.0070 -.0002 0.0029 0.0002 |
|
Si4 .56917 .88011 .44754 0.0074 0.0078 0.0066 0.0003 0.0029 -.0001 |
|
Al5 .82994 .74462 .45244 .941 0.0051 0.0047 0.0043 0.0003 0.0022 -.0003 |
|
O1 .11631 .99878 .37095 0.0072 0.0088 0.0088 -.0001 0.0038 0.0007 |
|
O2 .61382 .99424 .37191 0.0079 0.0087 0.0089 0.0005 0.0037 0.0010 |
|
O3 .87706 .11366 .37042 0.0073 0.0092 0.0075 -.0002 0.0032 0.0003 |
|
O4 .37628 .11562 .37104 0.0073 0.0087 0.0074 -.0002 0.0026 0.0003 |
|
O5 .90335 .86355 .38761 0.0070 0.0089 0.0085 -.0003 0.0023 0.0012 |
|
O6 .39954 .85556 .38810 0.0071 0.0108 0.0076 -.0011 0.0022 0.0014 |
|
O7 .61041 .24671 .36210 0.0073 0.0100 0.0083 -.0007 0.0035 0.0014 |
|
O8 .64425 .76573 .39752 0.0080 0.0088 0.0105 0.0002 0.0037 -.0008 |
|
O9 .10811 .25065 .35473 0.0072 0.0110 0.0071 -.0001 0.0025 0.0000 |
|
O10 .14913 .76935 .40286 0.0087 0.0095 0.0101 0.0002 0.0041 -.0015 |
|
O11 .35898 .62573 .39176 0.0091 0.0104 0.0094 -.0010 0.0035 0.0005 |
|
O12 .37027 .39285 .36854 0.0084 0.0129 0.0079 -.0001 0.0017 -.0008 |
|
O13 .88120 .61981 .37314 0.0072 0.0096 0.0075 0.0000 0.0026 -.0001 |
|
O14 .88412 .40015 .35382 0.0077 0.0098 0.0071 -.0008 0.0029 -.0004 |
|
O15 .63209 .50572 .37948 0.0085 0.0109 0.0096 0.0011 0.0037 -.0005 |
|
O16 .12767 .49848 .38191 0.0090 0.0111 0.0091 -.0004 0.0036 -.0004 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Gainesite |
 |
Moore P B, Araki T, Steele I M, Swihart G H, Kampf A R |
 |
American Mineralogist 68 (1983) 1022-1028 |
|
Gainesite, sodium zirconium beryllophosphate: A new mineral and its crystal |
|
structure |
|
_database_code_amcsd 0000922 |
|
6.567 6.567 17.119 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 0 .0352 .0352 .135 0.0198 0.0344 0.0021 0 0 0.0067 |
|
Na2 0 .6654 .0398 .104 0.0144 0.0585 0.0027 0 0 0.0058 |
|
Zr 0 .25 .375 0.0036 0.0036 0.0007 0 0 0 |
|
Be 0 .75 .125 .5 0.0154 0.0154 0.0019 0 0 0 |
|
P 0 .1760 .1742 .5 0.0035 0.0053 0.0007 0 0 -.0002 |
|
O1 0 .25 .2551 0.0107 0.0107 0.0010 0 0 0 |
|
O2 0 .5645 .3781 0.0109 0.0037 0.0012 0 0 -.0003 |
|
O3 0 .5540 .1826 .5 0.0125 0.0057 0.0016 0 0 0.0002 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Orientite |
 |
Moore P B, Shen J, Araki T |
 |
American Mineralogist 70 (1985) 171-181 |
|
Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal |
|
structures of ruizite, macfallite and orientite |
|
_database_code_amcsd 0000965 |
|
9.074 19.130 6.121 90 90 90 Bbmm |
|
atom x y z occ |
|
Mn1 .25 0 .25 |
|
Mn2 .4549 .25 .2499 .5 |
|
Ca .6978 .1585 0 |
|
Si1 .1057 .25 0 .5 |
|
O1 .9833 .1808 0 |
|
O2 .2049 .25 .2245 |
|
Si2 .0301 .097 0 |
|
O3 .1294 .0812 .2164 |
|
O4 .8729 .0584 0 |
|
OH5 .3677 .0308 0 |
|
OH6 .4325 .1766 0 .5 |
|
OH7 .4325 .1766 0 .5 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Macfallite |
 |
Moore P B, Shen J, Araki T |
 |
American Mineralogist 70 (1985) 171-181 |
|
Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal |
|
structures of ruizite, macfallite and orientite |
|
_database_code_amcsd 0000966 |
|
10.235 6.086 8.970 90 110.8 90 P2_1/m |
|
atom x y z occ Biso |
|
Mn1 0 0 0 .61 1.8 |
|
Al 0 0 0 .39 1.8 |
|
Mn2 .5 0 0 2.36 |
|
Mn3 0 0 .5 2.29 |
|
Ca1 .6817 .25 .7954 2.85 |
|
Ca2 .3128 .25 .6687 2.93 |
|
Si1 .8107 .25 .1905 1.79 |
|
O1 .6519 .25 .056 1.98 |
|
O2 .9045 .25 .0778 2.63 |
|
O3 .8387 .0332 .306 2.25 |
|
Si2 .1956 .25 .2929 1.76 |
|
O4 .1234 .25 .4279 2.17 |
|
O5 .3648 .25 .3986 2.1 |
|
O6 .1635 .0285 .1858 2.21 |
|
Si3 .5029 .25 .3377 1.82 |
|
O7 .6394 .25 .5073 1.99 |
|
O8 .501 .0219 .2426 2.09 |
|
OH9 .3795 .25 .9394 2.2 |
|
OH10 .9324 .25 .586 2.16 |
|
OH11 .0649 .25 .9036 2.56 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Ruizite |
 |
Moore P B, Shen J, Araki T |
 |
American Mineralogist 70 (1985) 171-181 |
|
Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal |
|
structures of ruizite, macfallite and orientite |
|
_database_code_amcsd 0000967 |
|
9.064 6.171 11.976 90 91.4 90 C2/m |
|
atom x y z occ |
|
Mn .25 .25 0 |
|
Ca .2054 .5 .2599 |
|
Si1 .0355 0 .1513 |
|
O1 .1328 .2165 .1291 |
|
O2 .3748 .5 .0921 |
|
O3 -.0063 0 .2857 |
|
Si2 .1042 0 .3951 |
|
O4 .2056 .215 .3954 .5 |
|
OH5 .2056 .215 .3954 .5 |
|
O6 0 0 .5 |
|
OH7 .3674 0 .0459 |
|
OH8 .4437 0 .2781 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Wavellite |
 |
Araki T, Zoltai T |
 |
Zeitschrift fur Kristallographie 127 (1968) 21-33 |
|
The crystal structure of wavellite |
|
Locality: Montgomery County, Arkansas, USA |
|
_database_code_amcsd 0010659 |
|
9.621 17.3630 6.994 90 90 90 Pcmn |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 .22384 .25 .12326 .684 .00219 .00052 .00316 0 .00070 0 |
|
Al2 .75605 .01638 .14186 .371 .00088 .00045 .00124 -.00002 .00039 .00001 |
|
P .06061 .09221 .10399 .425 .00139 .00051 .00078 -.00005 -.00027 -.00013 |
|
O1 .90525 .08349 .06432 .904 .00282 .00102 .00227 -.00021 -.00143 .00052 |
|
O2 .08916 .17642 .15555 1.242 .00323 .00081 .00796 -.00053 .00093 -.00084 |
|
O3 .10095 .04183 .27355 1.011 .00272 .00122 .00285 .00001 .00056 .00016 |
|
O4 .36037 .07246 .42258 .989 .00358 .00098 .00234 -.00010 .00099 .00081 |
|
OH1 .27997 .25 .36925 .777 .00210 .00062 .00415 0 .00102 0 |
|
OH2 .82173 .01851 .39490 1.045 .00245 .00099 .00530 -.00024 -.00085 .00020 |
|
Wat1 .37060 .17055 .09551 2.237 .00438 .00205 .01337 .00057 -.00106 -.00038 |
|
Wat2 .64979 .11144 .19740 1.395 .00457 .00133 .00455 .00074 .00042 .00008 |
|
Wat31 .81314 .25 .23453 .5 5.575 .01660 .00239 .03935 0 .00309 0 |
|
Wat32 .78308 .25 .11326 .5 4.856 .01644 .00147 .03432 0 .00994 0 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Coesite |
 |
Araki T, Zoltai T |
 |
Zeitschrift fur Kristallographie 129 (1969) 381-387 |
|
Refinement of a coesite structure |
|
Locality: synthetic |
|
_database_code_amcsd 0010692 |
|
7.173 12.328 7.175 90 120.00 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .3590 .3916 .4274 .00187 .00033 .00125 -.00013 .00050 -.00038 |
|
Si2 .4934 .1577 .4596 .00238 .00048 .00276 .00042 .00158 -.00002 |
|
O1 0 0 0 .00132 .00074 .00523 -.00011 .00060 .00088 |
|
O2 .5 .1172 .25 .00409 .00108 .00574 0 .00083 0 |
|
O3 .2670 .1238 .4418 .00434 .00128 .00402 .00079 .00110 -.00009 |
|
O4 .1891 .3964 .1755 .00680 .00170 .00204 -.00055 .00153 -.00029 |
|
O5 .4807 .2882 .0212 .00460 .00059 .01109 -.00008 .00331 -.00024 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Babingtonite |
 |
Araki T, Zoltai T |
 |
Zeitschrift fur Kristallographie 135 (1972) 355-373 |
|
Crystal structure of babingtonite |
|
Locality: Yakuki mine, Japan |
|
_database_code_amcsd 0010730 |
|
7.509 11.697 6.719 91.433 93.886 104.255 P-1 |
|
atom x y z occ Biso |
|
Ca1 .78195 .94185 .14246 .828 |
|
Ca2 .23789 .52034 .30414 .696 |
|
Fe2+ .59363 .64411 .06137 .8561 .495 |
|
Fe3+ .04655 .23532 .18443 .560 |
|
Si1 .28767 .05351 .34126 .579 |
|
Si2 .46011 .31355 .42474 .522 |
|
Si3 .80613 .44506 .20977 .496 |
|
Si4 .98773 .71336 .30999 .523 |
|
Si5 .32721 .83592 .10650 .582 |
|
O1 .19767 .98774 .53409 1.059 |
|
O2 .13003 .08047 .18484 .700 |
|
O3 .43302 .17111 .43607 .887 |
|
O4 .31691 .33841 .24601 .718 |
|
O5 .55045 .62029 .36622 .740 |
|
O6 .67737 .37087 .37284 .754 |
|
O7 .96850 .38455 .15858 .751 |
|
O8 .67837 .47453 .02701 .687 |
|
O9 .92555 .56897 .33717 .687 |
|
O10 .87215 .75533 .12528 .755 |
|
O11 .02110 .22100 .47837 .892 |
|
O12 .20394 .73700 .24969 .773 |
|
O13 .50958 .79949 .05626 .889 |
|
O14 .80576 .14201 .08167 .814 |
|
O15 .39447 .96755 .22562 .908 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Ca3Mn2Si4O14 |
| |
Moore P B, Araki T |
 |
Zeitschrift fur Kristallographie 150 (1979) 287-297 |
|
Crystal structure of synthetic Ca3Mn2O2[Si4O12] |
|
Note: stable only at P greater than 1.3 GPa |
|
_database_code_amcsd 0010816 |
|
14.263 7.620 10.025 90 93.27 90 I2/c |
|
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 .33998 .25 1.02 .00184 .00391 .00171 0 .00069 0 |
|
Ca2 .19855 .03078 .23912 .72 .00096 .00315 .00163 -.00030 .00020 -.00028 |
|
Mn1 0 0 0 .45 .00064 .00215 .00084 .00005 .00011 .00013 |
|
Mn2 0 .78757 .25 .53 .00076 .00233 .00109 0 -.00013 0 |
|
Si1 .32307 .21004 .98037 .49 .00071 .00206 .00101 .00000 .00000 .00000 |
|
Si2 .37343 .16181 .52021 .51 .00069 .00226 .00112 -.00002 .00007 .00006 |
|
O1 .33375 .00688 .92714 .78 .00138 .00262 .00149 .00030 -.00034 -.00012 |
|
O2 .27879 .22938 .59499 .76 .00075 .00463 .00151 .00027 .00000 .00018 |
|
O3 .31786 .21005 .13822 .79 .00138 .00329 .00121 -.00015 .00024 -.00003 |
|
O4 .44706 .09704 .63703 .72 .00116 .00241 .00159 -.00005 -.00039 .00005 |
|
O5 .10262 .16276 .58584 .71 .00097 .00278 .00186 -.00035 .00027 -.00003 |
|
O6 .08675 .20621 .08829 .72 .00115 .00278 .00141 -.00017 .00005 .00012 |
|
O7 .06569 .03690 .84803 .78 .00101 .00428 .00135 .00051 .00034 .00081 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Phosphoferrite |
 |
Moore P B, Araki T |
|   |
Inorganic Chemistry 15 (1976) 316-321 |
|
A mixed-valence solid-solution series: Crystal structures of phosphoferrite, |
|
Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2 |
|
Locality: synthetic |
|
_database_code_amcsd 0012680 |
|
9.460 10.024 8.670 90 90 90 Pbna |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 0 0 0 .72 .00249 .00149 .00226 -.00026 -.00074 -.00002 |
|
Fe2 .06348 .09782 .63668 .70 .00214 .00173 .00213 .00050 -.00001 .00019 |
|
P .20288 .10670 .29122 .50 .00122 .00134 .00179 -.00008 -.00005 .00006 |
|
O1 .21539 .25627 .33460 .81 .00204 .00143 .00376 -.00002 .00007 .00046 |
|
O2 .10316 .03661 .40657 .80 .00203 .00246 .00231 -.00068 -.00033 .00015 |
|
O3 .35040 .04224 .29614 .85 .00154 .00229 .00358 .00061 -.00007 .00035 |
|
O4 .14429 .09993 .12530 .90 .00268 .00289 .00197 -.00056 -.00043 -.00019 |
|
OW1 -.08684 .25 .5 1.49 .00442 .00305 .00553 0 0 .00084 |
|
OW2 -.02832 .32797 .14766 .82 .00224 .00166 .00331 -.00031 -.00010 -.00004 |
|
H1 -.134 .200 .446 |
|
H2a -.100 .310 .156 |
|
H2b .023 .268 .133 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Kryzhanovskite |
 |
Moore P B, Araki T |
|   |
Inorganic Chemistry 15 (1976) 316-321 |
|
A mixed-valence solid-solution series: Crystal structures of phosphoferrite, |
|
Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2 |
|
Note: this sample was synthesized by heating phosphoferrite in air |
|
Locality: synthetic |
|
_database_code_amcsd 0012681 |
|
9.518 9.749 8.031 90 90 90 Pbna |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 0 0 0 .71 .00059 .00247 .00378 -.00013 -.00048 .00035 |
|
Fe2 .04838 .11378 .63693 .69 .00078 .00212 .00376 .00035 .00021 .00025 |
|
P .20925 .10570 .28596 .52 .00036 .00179 .00335 .00003 -.00001 .00006 |
|
O1 .21008 .25961 .33188 .71 .00026 .00159 .00555 .00022 -.00001 .00049 |
|
O2 .11247 .02965 .41434 .69 .00070 .00213 .00389 -.00034 -.00054 .00010 |
|
O3 .35969 .04537 .29859 .76 .00043 .00266 .00428 .00037 .00004 -.00013 |
|
O4 .15816 .08792 .10917 .86 .00093 .00345 .00364 -.00032 -.00061 -.00025 |
|
Oh1 -.05246 .25 .5 .93 .00118 .00282 .00501 0 0 -.00056 |
|
Oh2 -.02974 .34471 .15037 .78 .00088 .00259 .00405 -.00035 -.00043 .00013 |
|
H1 -.163 .25 .5 |
|
H2a -.131 .311 .158 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Mitridatite |
 |
Moore P B, Araki T |
|   |
Inorganic Chemistry 16 (1977) 1096-1106 |
|
Mitridatite, Ca6(H2O)6[FeIII9O6(PO4)9]*3H2O. |
|
A noteworthy octahedral sheet structure |
|
Locality: White Elephant pegmatite, Custer, South Dakota, USA |
|
_database_code_amcsd 0012683 |
|
17.5530 19.3540 11.248 90 95.84 90 Aa |
|
atom x y z Biso |
|
Fe1 .2500 .46266 .5000 .60 |
|
Fe2 .2465 .20013 .2917 .58 |
|
Fe3 .2468 .22755 .7935 .60 |
|
Fe4 .2434 .04173 .2716 .60 |
|
Fe5 .2456 .05241 .7703 .62 |
|
Fe6 .2487 .37474 .2725 .69 |
|
Fe7 .2517 .38608 .7719 .65 |
|
Fe8 .2504 .29595 .0397 .64 |
|
Fe9 .2401 .12921 .5377 .60 |
|
Ca1 .5807 .0376 .8212 .97 |
|
Ca2 .5820 .1717 .3670 .78 |
|
Ca3 .5762 .3737 .8394 .91 |
|
Ca4 .4155 .2880 .2319 .88 |
|
Ca5 .4157 .4858 .6851 1.09 |
|
Ca6 .4125 .1551 .7090 .95 |
|
P1 .1052 .2863 .1836 .53 |
|
O1 .0198 .2852 .1686 1.17 |
|
O2 .1369 .2206 .2533 .97 |
|
O3 .1382 .3498 .2549 .95 |
|
O4 .1401 .2863 .0616 .58 |
|
P2 .1054 .4618 .6459 .61 |
|
O5 .0191 .4578 .6282 1.06 |
|
O6 .1351 .5279 .7148 .81 |
|
O7 .1390 .3988 .7194 .81 |
|
O8 .1398 .4613 .5235 1.02 |
|
P3 .1018 .1440 .6894 .56 |
|
O9 .0162 .1466 .6800 1.17 |
|
O10 .1371 .2082 .7602 1.02 |
|
O11 .1326 .0775 .7547 .98 |
|
O12 .1312 .1444 .5626 1.14 |
|
P4 .3932 .4660 .3548 .57 |
|
O13 .4792 .4691 .3607 .74 |
|
O14 .3629 .3976 .2918 .75 |
|
O15 .3584 .5290 .2855 .75 |
|
O16 .3654 .4667 .4820 .72 |
|
P5 .3889 .1192 .3965 .58 |
|
O17 .4739 .1166 .4165 .95 |
|
O18 .3602 .1863 .3271 .66 |
|
O19 .3568 .0559 .3205 .88 |
|
O20 .3542 .1186 .5190 .87 |
|
P6 .3943 .3085 .8955 .57 |
|
O21 .4811 .3098 .9072 .82 |
|
O22 .3628 .2430 .8255 .83 |
|
O23 .3626 .3736 .8265 .95 |
|
O24 .3638 .3075 .0209 .77 |
|
P7 .2067 .4590 .0165 .56 |
|
O25 .1230 .4449 .9905 1.45 |
|
O26 .2489 .3993 .0927 .34 |
|
O27 .2286 .5276 .0880 .99 |
|
O28 .2453 .4637 .8979 .60 |
|
P8 .2871 .1280 .0370 .57 |
|
O29 .3720 .1190 .0593 1.41 |
|
O30 .2501 .0688 .9587 1.15 |
|
O31 .2579 .1954 .9751 .77 |
|
O32 .2472 .1265 .1557 .82 |
|
P9 .2876 .2942 .5364 .60 |
|
O33 .3724 .2845 .5560 1.45 |
|
O34 .2595 .3581 .4598 .62 |
|
O35 .2478 .2303 .4726 .94 |
|
O36 .2515 .3014 .6550 .98 |
|
O37 .2137 .1142 .3709 .59 |
|
O38 .2726 .1452 .7107 .82 |
|
O39 .2771 .2827 .2143 .68 |
|
O40 .2205 .3137 .8757 .47 |
|
O41 .2191 .4639 .3250 .51 |
|
O42 .2773 .4650 .6680 .81 |
|
Wat1 .4990 .2693 .4121 1.35 |
|
Wat2 .4856 .3789 .6597 1.84 |
|
Wat3 .4981 .0616 .6505 1.14 |
|
Wat4 .4926 .1928 .1842 1.49 |
|
Wat5 .5022 .4707 .8748 1.17 |
|
Wat6 .4891 .1222 .8916 1.81 |
|
Wat7 .4275 .4509 .0628 1.64 |
|
Wat8 .5775 .3798 .4874 2.18 |
|
Wat9 .5812 .2132 .0080 2.39 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Mitridatite |
 |
Moore P B, Araki T |
 |
Mineralogical Magazine 41 (1977) 527-528 |
|
Mitridatite - a remarkable octahedral sheet structure |
|
Loclaity: White Elephant pegmatite, Custer, South Dakota, USA |
|
_database_code_amcsd 0014469 |
|
17.53 19.35 11.25 90 95.92 90 Aa |
|
atom x y z |
|
Ca1 .084 .466 .299 |
|
Ca2 .084 .312 .842 |
|
Ca3 .080 .138 .343 |
|
Ca4 .419 .288 .208 |
|
Ca5 .418 .496 .664 |
|
Ca6 .415 .156 .679 |
|
Fe1 .253 .460 .489 |
|
Fe2 .247 .037 .246 |
|
Fe3 .248 .055 .745 |
|
Fe4 .250 .200 .268 |
|
Fe5 .249 .221 .768 |
|
Fe6 .251 .373 .250 |
|
Fe7 .255 .382 .754 |
|
Fe8 .254 .295 .021 |
|
Fe9 .244 .131 .523 |
|
P1 .108 .283 .160 |
|
P2 .106 .458 .634 |
|
P3 .104 .144 .667 |
|
P4 .396 .462 .337 |
|
P5 .391 .121 .382 |
|
P6 .396 .303 .880 |
|
P7 .214 .457 .999 |
|
P8 .289 .126 .017 |
|
P9 .290 .292 .519 |
|
O1 .024 .282 .140 |
|
O2 .136 .232 .229 |
|
O3 .137 .347 .235 |
|
O4 .136 .285 .047 |
|
O5 .020 .455 .627 |
|
O6 .141 .467 .506 |
|
O7 .137 .395 .693 |
|
O8 .140 .030 .198 |
|
O9 .013 .140 .640 |
|
O10 .136 .205 .733 |
|
O11 .133 .080 .730 |
|
O12 .131 .149 .545 |
|
O13 .486 .472 .351 |
|
O14 .364 .393 .260 |
|
O15 .359 .458 .477 |
|
O16 .358 .035 .767 |
|
O17 .486 .128 .401 |
|
O18 .354 .058 .301 |
|
O19 .355 .118 .496 |
|
O20 .364 .181 .310 |
|
O21 .484 .302 .900 |
|
O22 .366 .373 .810 |
|
O23 .363 .236 .794 |
|
O24 .367 .301 .022 |
|
O25 .378 .116 .046 |
|
O26 .250 .068 .946 |
|
O27 .262 .194 .953 |
|
O28 .253 .123 .147 |
|
O29 .379 .287 .543 |
|
O30 .262 .360 .438 |
|
O31 .254 .232 .444 |
|
O32 .256 .296 .630 |
|
O33 .131 .448 .975 |
|
O34 .250 .462 .876 |
|
O35 .238 .032 .563 |
|
O36 .262 .398 .074 |
|
O37 .217 .118 .360 |
|
O38 .276 .143 .686 |
|
O39 .282 .283 .184 |
|
O40 .221 .314 .860 |
|
O41 .222 .468 .311 |
|
O42 .280 .459 .666 |
|
Wat43 .493 .261 .405 |
|
Wat44 .493 .388 .656 |
|
Wat45 .497 .064 .643 |
|
Wat46 .497 .194 .182 |
|
Wat47 .506 .474 .868 |
|
Wat48 .486 .127 .894 |
|
Wat49 .426 .455 .055 |
|
Wat50 .574 .373 .483 |
|
Wat51 .572 .217 .018 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Landesite |
 |
Moore P B, Araki T, Kampf A R |
 |
Mineralogical Magazine 43 (1980) 789-795 |
|
Nomenclature of the phosphoferrite structure type: |
|
refinements of landesite and kryzhanovskite |
|
_database_code_amcsd 0014472 |
|
9.458 10.185 8.543 90 90 90 Pbna |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn2+M2 .06251 .10100 .63964 1.31 .00328 .00334 .00474 -.00173 -.00009 .00041 |
|
Fe3+M1 0 0 0 1.13 .00261 .00248 .00491 -.00021 -.00044 -.00016 |
|
P .20733 .10506 .29235 .75 .00121 .00183 .00358 -.00021 .00030 -.00008 |
|
O1 .2155 .2526 .3294 1.11 .00235 .00175 .00612 .00026 .00022 .00004 |
|
O2 .1051 .0378 .4074 1.05 .00165 .00291 .00464 -.00069 .00105 .00036 |
|
O3 .3566 .0444 .3087 1.41 .00168 .00286 .00841 .00061 .00126 .00012 |
|
O4 .1585 .0878 .1227 2.06 .00499 .00778 .00382 -.00306 .00038 -.00080 |
|
Wat1 -.0945 .25 .5 1.85 .00555 .00370 .00700 0 0 -.00099 |
|
Wat2 -.0293 .3322 .1363 1.44 .00217 .00349 .00716 -.00057 -.00014 -.00101 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Kryzhanovskite |
 |
Moore P B, Araki T, Kampf A R |
 |
Mineralogical Magazine 43 (1980) 789-795 |
|
Nomenclature of the phosphoferrite structure type: |
|
refinements of landesite and kryzhanovskite |
|
_database_code_amcsd 0014473 |
|
9.450 10.013 8.179 90 90 90 Pbna |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn2+M2 .05105 .11205 .63602 .5 1.40 .00419 .00310 .00543 -.00161 -.00066 -.00047 |
|
Fe3+M2 .05105 .11205 .63602 .5 1.40 .00419 .00310 .00543 -.00161 -.00066 -.00047 |
|
Fe3+M1 0 0 0 1.16 .00200 .00349 .00508 -.00039 -.00044 -.00048 |
|
P .20931 .10344 .28853 .62 .00109 .00122 .00370 -.00005 .00011 .00014 |
|
O1 .2131 .2541 .3291 .99 .00250 .00127 .00588 -.00029 -.00020 -.00020 |
|
O2 .1119 .0320 .4128 .97 .00146 .00205 .00585 -.00030 .00088 .00108 |
|
O3 .3614 .0446 .3033 1.09 .00115 .00286 .00641 .00064 .00049 .00112 |
|
O4 .1573 .0840 .1148 1.15 .00231 .00357 .00443 -.00077 -.0002 -.00146 |
|
Wat1 -.0672 .25 .5 1.68 .00727 .00196 .00615 0 0 .00013 |
|
Wat2 -.0303 .3389 .1358 1.26 .00147 .00243 .00856 -.00053 -.00043 .00149 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Wightmanite |
 |
Moore P B, Araki T |
|   |
Nature Physical Science 236 (1972) 25-26 |
|
Wightmanite, Mg5(O)(OH)5(BO3)*nH2O, a natural drainpipe |
|
Locality: Crestmore, California, USA |
|
_database_code_amcsd 0014684 |
|
13.46 3.1 18.17 90 91.6 90 I2/m |
|
atom x y z occ Biso |
|
Mg1 .8921 0 .4738 .53 |
|
Mg2 .8424 0 .0229 .73 |
|
Mg3 .1539 0 .2323 .67 |
|
Mg4 .4500 0 .1129 .74 |
|
Mg5 .4735 0 .4182 .48 |
|
B .2468 0 .3925 .81 |
|
O1 0 0 0 1.1 |
|
O2 .5 0 0 1.24 |
|
O3 .3257 0 .4429 .81 |
|
O4 .1508 0 .4178 .79 |
|
O5 .2636 0 .3176 .66 |
|
OH1 .0429 0 .1539 1.1 |
|
OH2 .4149 0 .2183 .63 |
|
OH3 .6988 0 .0544 1.02 |
|
OH4 .9525 0 .3732 .88 |
|
OH5 .6209 0 .4082 .91 |
|
Wat1 .688 0 .247 .625 5.6 |
|
Wat2 .827 0 .240 .475 4.5 |
|
Wat3 .769 .14 .248 .15 2.6 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Johachidolite |
 |
Moore P B, Araki T |
|   |
Nature Physical Science 240 (1972) 63-65 |
|
Johachidolite, CaAl[B3O7], a borate with very dense atomic structure |
|
Locality: Johachido, North Korea |
|
_database_code_amcsd 0014687 |
|
7.970 11.722 4.374 90 90 90 Cmma |
|
atom x y z Biso |
|
Ca .25 .25 0 .78 |
|
Al 0 0 0 .50 |
|
B1 .25 0 .5 .50 |
|
B2 0 .1365 .4571 .60 |
|
O1 0 .25 .3289 .57 |
|
O2 0 .1311 -.2231 .61 |
|
O3 .1466 .0731 .2990 .56 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Bahianite |
 |
Moore P B, Araki T |
|   |
Neues Jahrbuch fur Mineralogie, Abhandlungen 126 (1976) 113-125 |
|
Bahianite, Al5Sb3O14(O,OH)2, a novel hexagonal close-packed oxide structure |
|
Locality: Serra de Mangabeira, Bahia, Brazil |
|
_database_code_amcsd 0014703 |
|
9.406 11.541 4.410 90 90.94 90 C2/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sb1 0 0 0 .9 .00091 .00022 .00150 0 -.00041 0 |
|
Fe1 0 0 0 .1 .00091 .00022 .00150 0 -.00041 0 |
|
Sb2 0 .26881 0 .00100 .00039 .00149 0 -.00047 0 |
|
Al1 0 .5 .5 .00143 .00079 .00283 0 -.00062 0 |
|
Al2 .23644 .13003 .49087 .94 .00202 .00054 .00564 -.00005 -.00051 .00007 |
|
Fe2 .23644 .13003 .49087 .06 .00202 .00054 .00564 -.00005 -.00051 .00007 |
|
O1 .1571 0 .2896 .00216 .00020 .00679 0 -.00196 0 |
|
O2 .3291 0 -.2905 .00152 .00078 .00232 0 -.00009 0 |
|
O3 .0881 .1308 -.2169 .00168 .00011 .00444 -.00004 .00028 -.00028 |
|
O4 .1640 .2557 .2798 .00161 .00037 .00400 .00007 -.00129 .00057 |
|
O5 .4078 .1144 .2487 .00200 .00039 .00572 .00006 -.00050 .00086 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Derbylite |
 |
Moore P B, Araki T |
|   |
Neues Jahrbuch fur Mineralogie, Abhandlungen 126 (1976) 292-303 |
|
Derbylite, Fe3+4Ti4+3Sb3+O13(OH), a novel close-packed oxide structure |
|
Locality: Ouro Preto, Minas Gerias, Brazil |
|
_database_code_amcsd 0014704 |
|
7.160 14.347 4.970 90 104.61 90 P2_1/m |
|
atom x y z occ Biso |
|
Fe3+M2 .50703 .12966 .24701 .66 |
|
Ti4+M3 .80760 .05875 .86895 .57 .64 |
|
Fe3+M3 .80760 .05875 .86895 .43 .64 |
|
Fe3+M4 .81866 -.06483 .37565 .57 .65 |
|
Ti4+M4 .81866 -.06483 .37565 .43 .65 |
|
Ti4+M1 .49422 .25 .74515 .70 |
|
Sb3+ .07653 .25 .05329 .56 |
|
O1 .3516 .25 .0252 .73 |
|
O2 .6780 -.0462 -.0114 .59 |
|
O3 .6608 .1523 -.0334 .71 |
|
O4 .0006 .1499 .7645 .68 |
|
O5 .0004 .0375 .2508 .55 |
|
O6 .6807 .0438 .4869 .59 |
|
O7 .3356 .1528 .5157 .70 |
|
OH8 .6408 .25 .4657 .56 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Katoptrite |
 |
Moore P B, Araki T, Brunton G D |
|   |
Neues Jahrbuch fur Mineralogie, Abhandlungen 127 (1976) 47-61 |
|
Catoptrite, (Mn2+5Sb5+2)VI(Mn2+8Al4Si2)IVO28, |
|
a novel close-packed oxide sheet structure |
|
Locality: Langban, Sweden |
|
_database_code_amcsd 0014705 |
|
5.617 23.02 9.079 90 101.38 90 C2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 0 0 .0166 .0006 .00048 0 0 0 |
|
Mn2 0 .2867 0 .0060 .0007 .0138 0 .0041 0 |
|
Mn3 0 .4271 0 .0140 .0008 .0047 0 .0011 0 |
|
Sb 0 .1418 0 .0048 .0005 .0039 0 .0011 0 |
|
Mn4 .7840 .1436 .3630 .0122 .0009 .0055 .0000 .0015 .0002 |
|
Mn5 .2778 .0698 .3447 .0125 .0005 .053 -.001 .0010 -.0003 |
|
Al .2739 .2143 .3341 .0121 .0013 .0109 .0000 .0081 -.0002 |
|
Si .7702 0 .3210 .0186 .0004 .0035 0 .0007 0 |
|
O1 .6935 0 .1239 .0102 .0010 .0067 0 .0024 0 |
|
O2 .1993 .0758 .1155 .0164 .0013 .0049 -.0021 .0019 -.0002 |
|
O3 .7320 .1418 .1196 .0146 .0011 .0045 -.0001 -.0008 .0001 |
|
O4 .1896 .2091 .1173 .0136 .0009 .0049 -.0008 -.0007 -.0003 |
|
O5 .0667 0 .3527 .0320 .0016 .0058 0 .00001 0 |
|
O6 .6476 .0613 .3794 .0195 .0019 .0095 .0001 .0040 -.0001 |
|
O7 .599 .2216 .3654 .0347 .0010 .0140 -.0010 .0075 -.0001 |
|
O8 .1607 .1486 .3961 .0208 .0013 .0075 .0003 .0013 -.0008 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Angelellite |
 |
Moore P B, Araki T |
|   |
Neues Jahrbuch fur Mineralogie, Abhandlungen 132 (1978) 91-100 |
|
Angelellite, Fe4O3(AsO4)2: a novel cubic close-packed oxide structure |
|
_database_code_amcsd 0014707 |
|
6.461 6.594 5.036 106.21 98.35 108.86 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fel .7555 .0288 .0974 .00486 .00581 .00742 .00277 .00211 .00236 |
|
Fe2 .3742 .7483 .3453 .00553 .00431 .00747 .00210 .00203 .00188 |
|
As .81657 .60782 .33668 .00444 .00381 .00734 .00201 .00138 .00168 |
|
O1 .6569 .7362 .2109 .00564 .00582 .01093 .00416 .00276 .00458 |
|
O2 .0911 .7898 .4633 .00382 .00658 .00946 .00224 .00142 .00268 |
|
O3 .7250 .5429 .6065 .00792 .00506 .01193 .00260 .00507 .00419 |
|
O4 .7939 .3705 .0744 .00704 .00475 .00726 .00294 .00217 .00103 |
|
O5 0 0 0 .00519 .00948 .01389 .00290 .00386 .00368 |
|
O6 .4707 .0454 .2620 .00569 .00402 .00724 .00174 .00032 .00141 |
|
|
| 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.