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Osumilite |
 |
Brown G E, Gibbs G V |
 |
American Mineralogist 54 (1969) 101-116 |
|
Refinement of the crystal structure of osumilite |
|
_database_code_amcsd 0000188 |
|
10.155 10.155 14.284 90 90 120 P6/mcc |
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atom x y z occ Biso |
|
K 0 0 .25 .71 3.6 |
|
Na 0 0 .25 .28 3.6 |
|
Ca 0 0 .25 .01 3.6 |
|
Mg .3333 .6667 .25 .46 .90 |
|
Fe .3333 .6667 .25 .46 .90 |
|
Mn .3333 .6667 .25 .08 .90 |
|
Si1 .1037 .3513 .1085 .85 1.25 |
|
Al1 .1037 .3513 .1085 .15 1.25 |
|
Al2 .5 0 .25 .88 1.31 |
|
Fe2 .5 0 .25 .12 1.31 |
|
O1 .1216 .4046 0 2.5 |
|
O2 .2142 .2837 .1316 2.4 |
|
O3 .1372 .4913 .1789 1.8 |
|
Wat .031 .114 0 .166 9 |
|
|
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|
| |
|
Forsterite |
|
Brown G E, Prewitt C T |
|
American Mineralogist 58 (1973) 577-587 |
|
High-temperature crystal chemistry of hortonolite |
|
sample #12018 at T = 24 C |
|
Note: variety hortonolite |
|
_database_code_amcsd 0000323 |
|
4.771 10.274 6.011 90 90 90 Pbnm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4270 .0946 .25 .0021 .0008 .0028 .0001 0 0 |
|
Mg1 0 0 0 .814 .0027 .0012 .0027 0 -.0004 -.0004 |
|
Fe1 0 0 0 .186 .0027 .0012 .0027 0 -.0004 -.0004 |
|
Mg2 .9888 .2778 .25 .826 .0044 .0007 .0030 .0001 0 0 |
|
Fe2 .9888 .2778 .25 .164 .0044 .0007 .0030 .0001 0 0 |
|
Ca2 .9888 .2778 .25 .010 .0044 .0007 .0030 .0001 0 0 |
|
O1 .7661 .0918 .25 .0029 .0014 .0038 .0002 0 0 |
|
O2 .2194 .4482 .25 .0041 .0010 .0040 0 0 0 |
|
O3 .2795 .1634 .0336 .0046 .0014 .0040 .0001 -.0002 .0005 |
|
|
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|
| |
|
Forsterite |
|
Brown G E, Prewitt C T |
|
American Mineralogist 58 (1973) 577-587 |
|
High-temperature crystal chemistry of hortonolite |
|
sample #OG2B at T = 24 C |
|
Note: variety hortonolite |
|
_database_code_amcsd 0000324 |
|
4.775 10.28 6.016 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4275 .0950 .25 .0019 .0008 .0023 .0001 0 0 |
|
Mg1 0 0 0 .708 .0025 .0013 .0022 .0001 -.0002 -.00005 |
|
Fe1 0 0 0 .292 .0025 .0013 .0022 .0001 -.0002 -.00005 |
|
Mg2 .9880 .2782 .25 .712 .0045 .0009 .0026 .0002 0 0 |
|
Fe2 .9880 .2782 .25 .288 .0045 .0009 .0026 .0002 0 0 |
|
O1 .7666 .0919 .25 .0030 .0016 .0034 .0003 0 0 |
|
O2 .2179 .4489 .25 .0049 .0010 .0033 -.0004 0 0 |
|
O3 .2806 .1638 .0340 .0041 .0016 .0031 .0001 -.0001 .00060 |
|
|
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|
| |
|
Forsterite |
|
Brown G E, Prewitt C T |
|
American Mineralogist 58 (1973) 577-587 |
|
High-temperature crystal chemistry of hortonolite |
|
sample #12052 at T = 24 C |
|
Note: variety hortonolite |
|
_database_code_amcsd 0000325 |
|
4.785 10.298 6.028 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4276 .0952 .25 .0027 .0005 .0029 .0001 0 0 |
|
Mg1 0 0 0 .675 .0036 .0009 .0026 0 -.0004 -.0004 |
|
Fe1 0 0 0 .325 .0036 .0009 .0026 0 -.0004 -.0004 |
|
Mg2 .9877 .2783 .25 .705 .0053 .0003 .0028 .0001 0 0 |
|
Fe2 .9877 .2783 .25 .285 .0053 .0003 .0028 .0001 0 0 |
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Ca2 .9877 .2783 .25 .010 .0053 .0003 .0028 .0001 0 0 |
|
O1 .7659 .0920 .25 .0036 .0009 .0041 .0001 0 0 |
|
O2 .2181 .4493 .25 .0057 .0005 .0036 .0002 0 0 |
|
O3 .2809 .1637 .0340 .0054 .0011 .0046 .0003 -.0001 .0006 |
|
|
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|
| |
|
Forsterite |
|
Brown G E, Prewitt C T |
|
American Mineralogist 58 (1973) 577-587 |
|
High-temperature crystal chemistry of hortonolite |
|
sample #12052 T = 375 C |
|
Note: variety hortonolite |
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_database_code_amcsd 0000326 |
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4.795 10.337 6.045 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4279 .0952 .25 .0052 .0012 .0050 .0001 0 0 |
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Mg1 0 0 0 .677 .0084 .0025 .0053 -.0001 -.0010 -.0010 |
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Fe1 0 0 0 .323 .0084 .0025 .0053 -.0001 -.0010 -.0010 |
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Mg2 .9886 .2788 .25 .703 .0112 .0013 .0060 .0001 0 0 |
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Fe2 .9886 .2788 .25 .287 .0112 .0013 .0060 .0001 0 0 |
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Ca2 .9886 .2788 .25 .010 .0112 .0013 .0060 .0001 0 0 |
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O1 .7654 .0919 .25 .0048 .0027 .0064 .0006 0 0 |
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O2 .2177 .4496 .25 .0111 .0012 .0070 -.0003 0 0 |
|
O3 .2816 .1636 .0348 .0102 .0024 .0064 .0002 -.0005 .0011 |
|
|
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|
| |
|
Forsterite |
|
Brown G E, Prewitt C T |
|
American Mineralogist 58 (1973) 577-587 |
|
High-temperature crystal chemistry of hortonolite |
|
sample #12052 at T = 710 C |
|
Note: variety hortonolite |
|
_database_code_amcsd 0000327 |
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4.805 10.366 6.068 90 90 90 Pbnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4274 .0950 .25 .0069 .0024 .0081 .0001 0 0 |
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Mg1 0 0 0 .670 .0111 .0045 .0093 -.0002 -.0015 -.0017 |
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Fe1 0 0 0 .330 .0111 .0045 .0093 -.0002 -.0015 -.0017 |
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Mg2 .9892 .2792 .25 .710 .0146 .0027 .0103 .0001 0 0 |
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Fe2 .9892 .2792 .25 .280 .0146 .0027 .0103 .0001 0 0 |
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Ca2 .9892 .2792 .25 .010 .0146 .0027 .0103 .0001 0 0 |
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O1 .7650 .0925 .25 .0074 .0036 .0124 .0009 0 0 |
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O2 .2169 .4507 .25 .0119 .0032 .0101 -.0001 0 0 |
|
O3 .2829 .1636 .0357 .0131 .0044 .0108 .0005 -.0002 .0017 |
|
|
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|
| |
|
Liebenbergite |
|
Rajamani V, Brown G E, Prewitt C T |
|
American Mineralogist 60 (1975) 292-299 |
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Cation ordering in Ni-Mg olivine |
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_database_code_amcsd 0000455 |
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4.7366 10.1716 5.9374 90 90 90 Pbnm |
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atom x y z occ Biso |
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Si .4260 .0937 .25 .30 |
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Ni1 0 0 0 .767 .26 |
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Mg1 0 0 0 .233 .26 |
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Ni2 .9907 .2750 .25 .263 .27 |
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Mg2 .9907 .2750 .25 .737 .27 |
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O1 .7672 .0931 .25 .44 |
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O2 .2193 .4451 .25 .42 |
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O3 .2755 .1625 .0316 .45 |
|
|
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|
| |
|
Titanite |
|
Taylor M, Brown G E |
|
American Mineralogist 61 (1976) 435-447 |
|
High-temperature structural study of the P2_1/a - A2/a phase transition in |
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synthetic titanite, CaTiSiO5 |
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T = 25 deg C |
|
_database_code_amcsd 0000520 |
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7.068 8.714 6.562 90 113.82 90 P2_1/a |
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atom x y z Biso |
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Ca .2439 .4184 .2513 1.26 |
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Ti .5124 .2557 .7498 .60 |
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Si .7494 .4327 .2493 .40 |
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O1 .7497 .3212 .7498 .70 |
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O2 .9095 .3175 .4329 .75 |
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O3 .0870 .1851 .0626 .60 |
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O4 .3813 .4586 .6448 .52 |
|
O5 .6178 .0381 .8520 .73 |
|
|
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|
| |
|
Titanite |
|
Taylor M, Brown G E |
|
American Mineralogist 61 (1976) 435-447 |
|
High-temperature structural study of the P2_1/a - A2/a phase transition in |
|
synthetic titanite, CaTiSiO5 |
|
T = 165 deg C |
|
_database_code_amcsd 0000521 |
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7.067 8.726 6.568 90 113.77 90 P2_1/a |
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atom x y z Biso |
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Ca .2434 .4185 .2521 1.56 |
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Ti .5110 .2528 .7504 .82 |
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Si .7536 .4328 .2492 .52 |
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O1 .7519 .3206 .7513 .90 |
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O2 .9110 .3186 .4365 .90 |
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O3 .0901 .1861 .0660 .96 |
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O4 .3813 .4582 .6442 .82 |
|
O5 .6179 .0384 .8504 .95 |
|
|
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|
| |
|
Titanite |
|
Taylor M, Brown G E |
|
American Mineralogist 61 (1976) 435-447 |
|
High-temperature structural study of the P2_1/a - A2/a phase transition in |
|
synthetic titanite, CaTiSiO5 |
|
T = 270 deg C |
|
_database_code_amcsd 0000522 |
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7.060 8.737 6.565 90 113.7 90 *A2/a |
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0 .25 -.25 |
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atom x y z Biso |
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Ca .25 .4187 .25 1.81 |
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Ti .5 .25 .75 1.05 |
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Si .75 .4331 .25 .62 |
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O1 .75 .3197 .75 1.06 |
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O2 .9104 .3160 .4342 1.05 |
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O3 .3820 .4600 .6467 1.00 |
|
|
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|
| |
|
Titanite |
|
Taylor M, Brown G E |
|
American Mineralogist 61 (1976) 435-447 |
|
High-temperature structural study of the P2_1/a - A2/a phase transition in |
|
synthetic titanite, CaTiSiO5 |
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T = 515 deg C |
|
_database_code_amcsd 0000523 |
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7.077 8.743 6.584 90 113.68 90 *A2/a |
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0 .25 -.25 |
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atom x y z Biso |
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Ca .25 .4187 .25 2.41 |
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Ti .5 .25 .75 1.26 |
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Si .75 .4330 .25 .76 |
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O1 .75 .3212 .75 1.38 |
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O2 .9102 .3166 .4346 1.37 |
|
O3 .3816 .4603 .6477 1.29 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Titanite |
|
Taylor M, Brown G E |
|
American Mineralogist 61 (1976) 435-447 |
|
High-temperature structural study of the P2_1/a - A2/a phase transition in |
|
synthetic titanite, CaTiSiO5 |
|
T = 740 deg C |
|
_database_code_amcsd 0000524 |
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7.083 8.753 6.596 90 113.55 90 *A2/a |
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0 .25 -.25 |
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atom x y z Biso |
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Ca .25 .4191 .25 2.94 |
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Ti .5 .25 .75 1.47 |
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Si .75 .4328 .25 .93 |
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O1 .75 .3210 .75 1.70 |
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O2 .9093 .3167 .4341 1.73 |
|
O3 .3817 .4601 .6482 1.57 |
|
|
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|
| |
|
Hydrochlorborite |
|
Brown G E, Clark J R |
|
American Mineralogist 63 (1978) 814-823 |
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Crystal structure of hydrochlorborite, Ca2[B3O3(OH)4.OB(OH)3]Cl.7H2O, |
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a seasonal evaporite mineral |
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_database_code_amcsd 0000683 |
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22.783 8.745 17.066 90 96.705 90 I2/a |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .03304 .1717 .1619 .00075 .0031 .00086 -.00020 .00024 .0001 |
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Ca2 .21377 .0575 .2956 .00068 .0038 .00081 .00005 .00023 .0002 |
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B1 .1592 .3150 .1914 .0005 .0031 .0005 -.0004 .0001 .0006 |
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B2 .1897 .4666 .3166 .0009 .0044 .0011 -.0004 .0003 .0005 |
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B3 .0884 .4902 .2469 .0004 .0000 .0014 -.0001 .0002 .0007 |
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B4 -.0107 .5596 .1714 .0005 .0044 .0010 .0001 .0001 .0001 |
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Cl .1335 .6356 .0084 .00128 .0068 .00141 .0005 .00026 .0002 |
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O1 .1939 .3289 .2693 .0008 .0036 .0005 .0002 .0000 -.0001 |
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O2 .1007 .3904 .1885 .0005 .0040 .0001 .0007 -.0001 -.0001 |
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O3 .1293 .5301 .3076 .0005 .0068 .0014 .0007 -.0003 -.0014 |
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O4 .0336 .5556 .2414 .0008 .0049 .0013 .0002 .0003 -.0015 |
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O5 .1475 .1498 .1803 .0010 .0027 .0005 -.0003 .0003 -.0009 |
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O6 .1934 .3764 .1312 .0008 .0054 .0008 -.0001 .0004 .0000 |
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O7 .2056 .4355 .4012 .0011 .0054 .0003 .0001 .0000 -.0002 |
|
O8 .2318 .5793 .2887 .0009 .0058 .0010 -.0004 .0004 -.0002 |
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O9 -.0575 .6534 .1975 .0008 .0071 .0013 -.0006 .0003 .0013 |
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O10 -.0302 .4001 .1507 .0008 .0047 .0017 -.0001 .0001 .0008 |
|
O11 .01100 .6323 .1021 .0012 .0051 .0008 -.0003 .0003 .0006 |
|
O12 .05470 .2142 .0269 .0019 .0103 .0013 .0008 .0007 .0009 |
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O13 .06100 .9145 .1354 .0014 .0052 .0022 -.0004 .0002 -.0009 |
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O14 .05610 .5759 .4218 .0010 .0098 .0012 .0007 .0004 -.0003 |
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O15 .23790 -.1601 .3917 .0012 .0064 .0013 -.0001 .0000 .0002 |
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O16 .13580 .8585 .2767 .0011 .0046 .0023 .0000 .0000 .0006 |
|
O17 .16370 .1488 .4039 .0016 .0062 .0011 -.0001 .0007 .0002 |
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O18 .17450 .9943 .0443 .0014 .0101 .0012 -.0005 .0004 -.0008 |
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H1 .158 .120 .147 4 |
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H2 .159 .431 .096 6 |
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H3 .245 .451 .418 1 |
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H4 .242 .668 .328 1 |
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H5 -.103 .670 .153 9 |
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H6 -.061 .379 .102 6 |
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H7 .050 .570 .088 3 |
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H8 .064 .158 .003 11 |
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H9 .038 .257 -.003 3 |
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H10 .037 .813 .117 7 |
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H11 .098 .877 .160 5 |
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H12 .086 .564 .365 1 |
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H13 .079 .633 .456 5 |
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H14 .211 -.173 .423 5 |
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H15 .277 -.183 .422 2 |
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H16 .142 .785 .277 15 |
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H17 .093 .845 .294 8 |
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H18 .157 .111 .440 3 |
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H19 .174 .241 .409 4 |
|
H20 .185 .104 .004 8 |
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H21 .158 .907 .046 14 |
|
|
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|
| |
|
Albite |
|
Keefer K D, Brown G E |
|
American Mineralogist 63 (1978) 1264-1273 |
|
Crystal structures and compositions of sanidine and high albite in |
|
cryptoperthitic intergrowth |
|
Note this sample of feldspar is from the |
|
Rabb Canyon pegmatite, Grant County, New Mexico, USA |
|
_database_code_amcsd 0000694 |
|
8.144 12.989 7.160 92.10 116.56 90.21 C-1 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .2690 .0048 .1319 .80 .0101 .0143 .0357 .0009 .0026 -.0113 |
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K .2690 .0048 .1319 .20 .0101 .0143 .0357 .0009 .0026 -.0113 |
|
Si1o .0078 .1694 .2182 .75 .0063 .0030 .0036 -.0002 .0023 .0000 |
|
Al1o .0078 .1694 .2182 .25 .0063 .0030 .0036 -.0002 .0023 .0000 |
|
Si1m .0057 .8175 .2261 .75 .0059 .0030 .0036 .0006 .0017 .0005 |
|
Al1m .0057 .8175 .2261 .25 .0059 .0030 .0036 .0006 .0017 .0005 |
|
Si2o .6893 .1104 .3287 .75 .0050 .0029 .0050 .0000 .0012 .0003 |
|
Al2o .6893 .1104 .3287 .25 .0050 .0029 .0050 .0000 .0012 .0003 |
|
Si2m .6857 .8802 .3484 .75 .0051 .0029 .0045 .0003 .0013 .0003 |
|
Al2m .6857 .8802 .3484 .25 .0051 .0029 .0045 .0003 .0013 .0003 |
|
Oa1 .0035 .1359 .9914 .0125 .0042 .0088 -.0001 .0059 -.0003 |
|
Oa2 .5913 .9943 .2821 .0071 .0035 .0091 -.0002 .0026 .0001 |
|
Obo .8216 .1145 .2108 .0081 .0054 .0154 -.0011 .0074 -.0003 |
|
Obm .8184 .8552 .2378 .0089 .0061 .0122 .0013 .0048 -.0001 |
|
Oco .0152 .2959 .2658 .0090 .0040 .0097 -.0010 .0032 -.0004 |
|
Ocm .0202 .6893 .2329 .0089 .0034 .0096 .0010 .0015 .0006 |
|
Odo .1965 .1168 .3950 .0091 .0040 .0077 .0009 .0018 .0008 |
|
Odm .1918 .8710 .4190 .0100 .0039 .0069 -.0004 -.0010 -.0006 |
|
|
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|
| |
|
Sanidine |
|
Keefer K D, Brown G E |
|
American Mineralogist 63 (1978) 1264-1273 |
|
Crystal structure and composition of sanidine and high albite in cryptoperthitic |
|
intergrowth |
|
Note this sample of feldspar is from the |
|
Rabb Canyon pegmatite, Grant County, New Mexico, USA |
|
_database_code_amcsd 0000695 |
|
8.558 12.997 7.179 90 116.07 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) |
|
K .2844 0 .1383 .65 .0051 .0045 .0118 0 .0023 0 |
|
Na .2844 0 .1383 .35 .0051 .0045 .0118 0 .0023 0 |
|
Si1 .0091 .1834 .2236 .75 .0049 .0019 .0035 -.0004 .0022 -.0002 |
|
Al1 .0091 .1834 .2236 .25 .0049 .0019 .0035 -.0004 .0022 -.0002 |
|
Si2 .7069 .1177 .3431 .75 .0046 .0014 .0045 -.0001 .0020 0 |
|
Al2 .7069 .1177 .3431 .25 .0046 .0014 .0045 -.0001 .0020 0 |
|
Oa1 0 .1443 0 .0104 .0031 .0076 0 .0050 0 |
|
Oa2 .6308 0 .2832 .0087 .0019 .0113 0 .0021 0 |
|
Ob .8270 .1448 .2255 .0078 .0044 .0120 -.0009 .0058 .0005 |
|
Oc .0327 .3092 .2568 .0071 .0025 .0098 -.0005 .0030 -.0006 |
|
Od .1814 .1256 .4049 .0080 .0028 .0063 .0002 .0013 .0002 |
|
|
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|
| |
|
Cordierite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
|
American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
|
White Well, T = 375 C |
|
_database_code_amcsd 0000706 |
|
17.113 9.741 9.358 90 90 90 Cccm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .1622 .5 .25 .955 .00075 .00259 .00436 0 0 .00010 |
|
Fe .1622 .5 .25 .045 .00075 .00259 .00436 0 0 .00010 |
|
Al11 .25 .25 .2500 .00093 .00224 .00272 .00022 0 0 |
|
Si16 0 .5 .25 .00060 .00245 .00228 0 0 0 |
|
Si21 .1920 .0783 0 .00060 .00155 .00239 .00011 0 0 |
|
Al26 .0506 .3076 0 .00062 .00220 .00268 .00021 0 0 |
|
Si23 -.1351 .2369 0 .00057 .00176 .00247 -.00014 0 0 |
|
O11 .2470 .1036 .1407 .00137 .00277 .00308 .00024 -.00040 -.00068 |
|
O16 .0620 .4166 .1512 .00090 .00376 .00331 .00024 -.00016 -.00150 |
|
O13 -.1736 .3090 .1418 .00111 .00342 .00285 -.00026 .00036 -.00090 |
|
O21 .1220 .1846 0 .00135 .00368 .00718 .00133 0 0 |
|
O26 -.0434 .2478 0 .00069 .00594 .00711 -.00031 0 0 |
|
O23 -.1641 .0793 0 .00163 .00189 .00779 -.00076 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cordierite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
|
American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
|
White Well, T = 775 C |
|
_database_code_amcsd 0000707 |
|
17.149 9.759 9.352 90 90 90 Cccm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .1626 .5 .25 .955 .00109 .00385 .00655 0 0 .00030 |
|
Fe .1626 .5 .25 .045 .00109 .00385 .00655 0 0 .00030 |
|
Al11 .25 .25 .25 .00125 .00363 .00429 .00035 0 0 |
|
Si16 0 .5 .25 .00088 .00352 .00342 0 0 0 |
|
Si21 .1917 .0785 0 .00087 .00240 .00373 .00013 0 0 |
|
Al26 .0500 .3070 0 .00091 .00335 .00382 .00027 0 0 |
|
Si23 -.1347 .2363 0 .00086 .00273 .00340 -.00040 0 0 |
|
O11 .2468 .1042 .1398 .00217 .00414 .00450 .00016 -.00122 -.00095 |
|
O16 .0619 .4159 .1510 .00122 .00550 .00545 .00023 -.00073 -.00234 |
|
O13 -.1734 .3082 .1422 .00179 .00501 .00549 -.00055 .00095 -.00140 |
|
O21 .1216 .1843 0 .00165 .00615 .01206 .00217 0 0 |
|
O26 -.0438 .2484 0 .00122 .00883 .00875 -.00014 0 0 |
|
O23 -.1630 .0778 0 .00243 .00298 .00850 -.00155 0 0 |
|
|
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View JMOL 3-D Structure
|
| |
|
Cordierite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
|
American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
|
White Well, T = 24 C afer heating. |
|
_database_code_amcsd 0000708 |
|
17.119 9.746 9.361 90 90 90 Cccm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .1624 .5 .25 .955 .00044 .00122 .00225 0 0 0 |
|
Fe .1624 .5 .25 .045 .00044 .00122 .00225 0 0 0 |
|
Al11 .25 .25 .2502 .00051 .00106 .00174 .00015 0 0 |
|
Si16 0 .5 .25 .00033 .00170 .00135 0 0 0 |
|
Si21 .1924 .0778 0 .00032 .00091 .00167 .00001 0 0 |
|
Al26 .0508 .3079 0 .00032 .00124 .00153 .00005 0 0 |
|
Si23 -.1352 .2374 0 .00023 .00133 .00141 -.00013 0 0 |
|
O11 .2473 .1034 .1409 .00066 .00282 .00153 .00003 -.00031 -.00011 |
|
O16 .0623 .4166 .1513 .00057 .00215 .00198 -.00003 -.00010 -.00072 |
|
O13 -.1733 .3102 .1414 .00060 .00174 .00209 -.00020 .00021 -.00039 |
|
O21 .1222 .1844 0 .00073 .00178 .00401 .00061 0 0 |
|
O26 -.0432 .2487 0 .00058 .00261 .00360 -.00033 0 0 |
|
O23 -.1646 .0803 0 .00088 .00140 .00412 -.00002 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sekaninaite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
|
American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
|
Dolni Bory, T = 24 C |
|
_database_code_amcsd 0000709 |
|
17.230 9.835 9.314 90 90 90 Cccm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .1632 .5 .25 .17 .00047 .00119 .00162 0 0 .00012 |
|
Fe .1632 .5 .25 .83 .00047 .00119 .00162 0 0 .00012 |
|
Al11 .25 .25 .2502 .00041 .00104 .00064 .00014 0 0 |
|
Si16 0 .5 .25 .00031 .00122 .00044 0 0 0 |
|
Si21 .1901 .0794 0 .00037 .00038 .00064 .00012 0 0 |
|
Al26 .0501 .3076 0 .00033 .00064 .00069 .00013 0 0 |
|
Si23 -.1347 .2343 0 .00034 .00043 .00073 -.00022 0 0 |
|
O11 .2442 .1052 .1415 .00069 .00129 .00093 -.00015 -.00044 -.00034 |
|
O16 .0611 .4144 .1522 .00070 .00207 .00134 .00030 .00023 -.00058 |
|
O13 -.1729 .3053 .1428 .00080 .00186 .00094 -.00021 .00003 -.00084 |
|
O21 .1188 .1822 0 .00072 .00176 .00404 .00066 0 0 |
|
O26 -.0435 .2449 0 .00040 .00363 .00494 -.00016 0 0 |
|
O23 -.1615 .0778 0 .00090 .00101 .00382 .00007 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sekaninaite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
|
American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
|
Dolni Bory, T = 375 C |
|
_database_code_amcsd 0000710 |
|
17.258 9.847 9.328 90 90 90 Cccm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .1632 .5 .25 .17 .00080 .00256 .00402 0 0 .00010 |
|
Fe .1632 .5 .25 .83 .00080 .00256 .00402 0 0 .00010 |
|
Al11 .25 .25 .2501 .00094 .00208 .00104 .00038 0 0 |
|
Si16 0 .5 .25 .00017 .00219 .00144 0 0 0 |
|
Si21 .1894 .0795 0 .00065 .00144 .00117 .00004 0 0 |
|
Al26 .0499 .3077 0 .00043 .00162 .00208 .00039 0 0 |
|
Si23 -.1350 .2344 0 .00059 .00151 .00140 -.00012 0 0 |
|
O11 .2438 .1049 .1412 .00101 .00269 .00269 .00018 -.00080 -.00040 |
|
O16 .0609 .4151 .1509 .00095 .00324 .00285 .00023 -.00018 -.00131 |
|
O13 -.1729 .3049 .1427 .00065 .00454 .00254 -.00045 .00046 -.00025 |
|
O21 .1200 .1833 0 .00137 .00270 .00702 .00109 0 0 |
|
O26 -.0434 .2462 0 .00056 .00579 .00607 -.00107 0 0 |
|
O23 -.1607 .0766 0 .00190 .00115 .00621 -.00069 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rasvumite |
|
Clark J R, Brown G E |
|
American Mineralogist 65 (1980) 477-482 |
|
Crystal structure of rasvumite, KFe2S3 |
|
_database_code_amcsd 0000782 |
|
9.049 11.019 5.431 90 90 90 Cmcm |
|
atom x y z Biso |
|
K .5 .1699 .25 2.33 |
|
Fe .3502 .5 0 1.18 |
|
S1 .5 .6191 .25 1.16 |
|
S2 .2174 .3859 .25 1.74 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Harlow G E, Brown G E |
|
American Mineralogist 65 (1980) 986-995 |
|
Low albite: An X-Ray and neutron diffraction study |
|
Sample: X-ray single Na atom |
|
Note: this sample of feldspar is from Amelia, Virginia |
|
_database_code_amcsd 0000797 |
|
8.142 12.785 7.159 94.19 116.61 87.68 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1o .00878 .16864 .20805 .970 0.00333 0.00070 0.00263 -.00020 0.00128 0.00002 |
|
Si1o .00878 .16864 .20805 .030 0.00333 0.00070 0.00263 -.00020 0.00128 0.00002 |
|
Si1m .00382 .82064 .23734 .965 0.00277 0.00056 0.00219 0.00021 0.00114 0.00013 |
|
Al1m .00382 .82064 .23734 .035 0.00277 0.00056 0.00219 0.00021 0.00114 0.00013 |
|
Si2o .69210 .11040 .31507 0.00246 0.00046 0.00306 -.00002 0.00090 0.00000 |
|
Si2m .68175 .88189 .36071 0.00250 0.00049 0.00318 0.00011 0.00116 0.00015 |
|
Na1 .26839 .98867 .14628 .986 0.00620 0.00524 0.01468 -.00080 0.00356 -.00516 |
|
Oa1 .00481 .12120 .96610 0.00716 0.00121 0.00333 0.00027 0.00296 0.00023 |
|
Oa2 .59166 .99766 .27967 0.00336 0.00069 0.00585 -.00004 0.00127 0.00028 |
|
Obo .81285 .11039 .19124 0.00518 0.00146 0.00788 -.00067 0.00406 -.00031 |
|
Obm .82061 .85121 .25942 0.00593 0.00174 0.01051 0.00097 0.00531 0.00028 |
|
Oco .01348 .30276 .27023 0.00523 0.00082 0.00661 -.00025 0.00217 -.00027 |
|
Ocm .02402 .69390 .22938 0.00485 0.00082 0.00672 0.00048 0.00128 0.00014 |
|
Odo .20765 .10922 .38898 0.00564 0.00145 0.00403 0.00066 0.00055 0.00047 |
|
Odm .18316 .86825 .43555 0.00634 0.00152 0.00436 -.00040 -.00002 -.00026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Harlow G E, Brown G E |
|
American Mineralogist 65 (1980) 986-995 |
|
Low albite: An X-Ray and neutron diffraction study |
|
Sample: X-ray split Na site |
|
Note: this sample of feldspar is from Amelia, Virginia |
|
_database_code_amcsd 0000798 |
|
8.142 12.785 7.159 94.19 116.61 87.68 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1o .00878 .16864 .20805 .970 0.00333 0.00070 0.00263 -.00020 0.00128 0.00002 |
|
Si1o .00878 .16864 .20805 .030 0.00333 0.00070 0.00263 -.00020 0.00128 0.00002 |
|
Si1m .00382 .82064 .23734 .965 0.00277 0.00056 0.00219 0.00021 0.00114 0.00013 |
|
Al1m .00382 .82064 .23734 .035 0.00277 0.00056 0.00219 0.00021 0.00114 0.00013 |
|
Si2o .69210 .11040 .31507 0.00246 0.00046 0.00306 -.00002 0.00090 0.00000 |
|
Si2m .68175 .88189 .36071 0.00250 0.00049 0.00318 0.00011 0.00116 0.00015 |
|
Na2 .27033 .97800 .16219 |
|
Na3 .26617 .00103 .12793 |
|
Oa1 .00481 .12120 .96610 0.00716 0.00121 0.00333 0.00027 0.00296 0.00023 |
|
Oa2 .59166 .99766 .27967 0.00336 0.00069 0.00585 -.00004 0.00127 0.00028 |
|
Obo .81285 .11039 .19124 0.00518 0.00146 0.00788 -.00067 0.00406 -.00031 |
|
Obm .82061 .85121 .25942 0.00593 0.00174 0.01051 0.00097 0.00531 0.00028 |
|
Oco .01348 .30276 .27023 0.00523 0.00082 0.00661 -.00025 0.00217 -.00027 |
|
Ocm .02402 .69390 .22938 0.00485 0.00082 0.00672 0.00048 0.00128 0.00014 |
|
Odo .20765 .10922 .38898 0.00564 0.00145 0.00403 0.00066 0.00055 0.00047 |
|
Odm .18316 .86825 .43555 0.00634 0.00152 0.00436 -.00040 -.00002 -.00026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Albite |
|
Harlow G E, Brown G E |
|
American Mineralogist 65 (1980) 986-995 |
|
Low albite: An X-Ray and neutron diffraction study |
|
Sample: neutron single Na atom |
|
Note: this sample of feldspar is from Amelia, Virginia |
|
_database_code_amcsd 0000799 |
|
8.142 12.785 7.159 94.19 116.61 87.68 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1o .00901 .16862 .20806 .970 0.00326 0.00098 0.00314 -.00029 0.00163 0.00010 |
|
Si1o .00901 .16862 .20806 .030 0.00326 0.00098 0.00314 -.00029 0.00163 0.00010 |
|
Si1m .00386 .82062 .23728 .965 0.00266 0.00087 0.00278 0.00015 0.00147 0.00014 |
|
Al1m .00386 .82062 .23728 .035 0.00266 0.00087 0.00278 0.00015 0.00147 0.00014 |
|
Si2o .69209 .11036 .31508 0.00259 0.00073 0.00381 -.00012 0.00143 0.00019 |
|
Si2m .68152 .88195 .36078 0.00228 0.00079 0.00380 0.00005 0.00138 0.00025 |
|
Na1 .26849 .98870 .14672 .986 0.00580 0.00591 0.01548 -.00100 0.00400 -.00515 |
|
Oa1 .00490 .12115 .96638 0.00641 0.00159 0.00368 -.00011 0.00304 0.00037 |
|
Oa2 .59229 .99755 .28053 0.00311 0.00078 0.00581 -.00005 0.00165 0.00043 |
|
Obo .81231 .11013 .19056 0.00461 0.00174 0.00805 -.00092 0.00419 -.00029 |
|
Obm .82027 .85114 .25876 0.00542 0.00233 0.01076 0.00089 0.00582 0.00040 |
|
Oco .01342 .30252 .27026 0.00404 0.00098 0.00754 -.00057 0.00237 -.00020 |
|
Ocm .02398 .69389 .22991 0.00421 0.00092 0.00701 0.00039 0.00167 0.00033 |
|
Odo .20770 .10901 .38910 0.00476 0.00175 0.00409 0.00039 0.00084 0.00044 |
|
Odm .18364 .86819 .43609 0.00542 0.00180 0.00431 -.00055 0.00012 -.00015 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Albite |
|
Harlow G E, Brown G E |
|
American Mineralogist 65 (1980) 986-995 |
|
Low albite: An X-Ray and neutron diffraction study |
|
Sample: neutron split Na site |
|
Note: this sample of feldspar is from Amelia, Virginia |
|
_database_code_amcsd 0000800 |
|
8.142 12.785 7.159 94.19 116.61 87.68 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1o .00901 .16862 .20806 .970 0.00326 0.00098 0.00314 -.00029 0.00163 0.00010 |
|
Si1o .00901 .16862 .20806 .030 0.00326 0.00098 0.00314 -.00029 0.00163 0.00010 |
|
Si1m .00386 .82062 .23728 .965 0.00266 0.00087 0.00278 0.00015 0.00147 0.00014 |
|
Al1m .00386 .82062 .23728 .035 0.00266 0.00087 0.00278 0.00015 0.00147 0.00014 |
|
Si2o .69209 .11036 .31508 0.00259 0.00073 0.00381 -.00012 0.00143 0.00019 |
|
Si2m .68152 .88195 .36078 0.00228 0.00079 0.00380 0.00005 0.00138 0.00025 |
|
Na2 .27098 .97765 .16218 |
|
Na3 .26561 .00168 .12859 |
|
Oa1 .00490 .12115 .96638 0.00641 0.00159 0.00368 -.00011 0.00304 0.00037 |
|
Oa2 .59229 .99755 .28053 0.00311 0.00078 0.00581 -.00005 0.00165 0.00043 |
|
Obo .81231 .11013 .19056 0.00461 0.00174 0.00805 -.00092 0.00419 -.00029 |
|
Obm .82027 .85114 .25876 0.00542 0.00233 0.01076 0.00089 0.00582 0.00040 |
|
Oco .01342 .30252 .27026 0.00404 0.00098 0.00754 -.00057 0.00237 -.00020 |
|
Ocm .02398 .69389 .22991 0.00421 0.00092 0.00701 0.00039 0.00167 0.00033 |
|
Odo .20770 .10901 .38910 0.00476 0.00175 0.00409 0.00039 0.00084 0.00044 |
|
Odm .18364 .86819 .43609 0.00542 0.00180 0.00431 -.00055 0.00012 -.00015 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Brown G E, Mills B A |
|
American Mineralogist 71 (1986) 547-556 |
|
High-temperature structure and crystal chemistry of hydrous alkali-rich beryl |
|
from the Harding pegmatite, Taos County, New Mexico |
|
Sample: T = 24 deg C, before heating |
|
O2x has been corrected |
|
_database_code_amcsd 0001011 |
|
9.236 9.236 9.246 90 90 120 P6/mcc |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Be2 .5 0 .25 .86 .0033 .0025 .0031 .00125 0 0 |
|
Li2 .5 0 .25 .13 .0033 .0025 .0031 .00125 0 0 |
|
Al2 .5 0 .25 .01 .0033 .0025 .0031 .00125 0 0 |
|
Al 2/3 1/3 .25 .0015 .0015 .0012 .00075 0 0 |
|
Si1 .3893 .1189 0 .98 .0011 .0014 .0013 .0007 0 0 |
|
Al1 .3893 .1189 0 .02 .0011 .0014 .0013 .0007 0 0 |
|
O1 .3057 .235 0 .0039 .0031 .0047 .0027 0 0 |
|
O2 .4985 .1468 .1445 .0034 .0041 .0025 .0024 -.0018 -.0012 |
|
WatC1 0 0 .25 .55 .0068 .0068 .0043 .0034 0 0 |
|
CsC1 0 0 .25 .09 .0068 .0068 .0043 .0034 0 0 |
|
KC1 0 0 .25 .05 .0068 .0068 .0043 .0034 0 0 |
|
NaC2 0 0 0 .21 .0005 .0005 .0096 .00025 0 0 |
|
CaC2 0 0 0 .02 .0005 .0005 .0096 .00025 0 0 |
|
MgC2 0 0 0 .02 .0005 .0005 .0096 .00025 0 0 |
|
FeC2 0 0 0 .01 .0005 .0005 .0096 .00025 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Brown G E, Mills B A |
|
American Mineralogist 71 (1986) 547-556 |
|
High-temperature structure and crystal chemistry of hydrous alkali-rich beryl |
|
from the Harding pegmatite, Taos County, New Mexico |
|
Sample: T = 500 deg C |
|
_database_code_amcsd 0001012 |
|
9.251 9.251 9.260 90 90 120 P6/mcc |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Be2 .5 0 .25 .86 .0018 .0198 .0035 .0099 0 0 |
|
Li2 .5 0 .25 .13 .0018 .0198 .0035 .0099 0 0 |
|
Al2 .5 0 .25 .01 .0018 .0198 .0035 .0099 0 0 |
|
Al 2/3 1/3 .25 .0041 .0041 .0031 .00205 0 0 |
|
Si1 .3892 .1194 0 .98 .0019 .0025 .0025 .0012 0 0 |
|
Al1 .3892 .1194 0 .02 .0019 .0025 .0025 .0012 0 0 |
|
O1 .3039 .2340 0 .0068 .0039 .0102 .0045 0 0 |
|
O2 .4966 .1456 .1436 .0056 .0068 .0043 .0048 -.0015 -.0004 |
|
WatC1 0 0 .25 .55 .0133 .0133 .0080 .00665 0 0 |
|
CsC1 0 0 .25 .09 .0133 .0133 .0080 .00665 0 0 |
|
KC1 0 0 .25 .05 .0133 .0133 .0080 .00665 0 0 |
|
NaC2 0 0 0 .21 .0083 .0083 .0034 .00415 0 0 |
|
CaC2 0 0 0 .02 .0083 .0083 .0034 .00415 0 0 |
|
MgC2 0 0 0 .02 .0083 .0083 .0034 .00415 0 0 |
|
FeC2 0 0 0 .01 .0083 .0083 .0034 .00415 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Brown G E, Mills B A |
|
American Mineralogist 71 (1986) 547-556 |
|
High-temperature structure and crystal chemistry of hydrous alkali-rich beryl |
|
from the Harding pegmatite, Taos County, New Mexico |
|
Sample: T = 800 deg C |
|
_database_code_amcsd 0001013 |
|
9.259 9.259 9.264 90 90 120 P6/mcc |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Be2 .5 0 .25 .86 .0064 .0025 .0062 -.00125 0 0 |
|
Li2 .5 0 .25 .13 .0064 .0025 .0062 -.00125 0 0 |
|
Al2 .5 0 .25 .01 .0064 .0025 .0062 -.00125 0 0 |
|
Al 2/3 1/3 .25 .0046 .0046 .0027 .0023 0 0 |
|
Si1 .3886 .1183 0 .98 .0032 .0038 .0027 .0018 0 0 |
|
Al1 .3886 .1183 0 .02 .0032 .0038 .0027 .0018 0 0 |
|
O1 .3042 .2336 0 .0079 .0041 .0090 .0042 0 0 |
|
O2 .4974 .1465 .1438 .0083 .0056 .0048 .0036 -.0039 -.0013 |
|
WatC1 0 0 .25 .55 .0272 .0272 .0106 .0136 0 0 |
|
CsC1 0 0 .25 .09 .0272 .0272 .0106 .0136 0 0 |
|
KC1 0 0 .25 .05 .0272 .0272 .0106 .0136 0 0 |
|
NaC2 0 0 0 .21 .0002 .0002 .0293 .0001 0 0 |
|
CaC2 0 0 0 .02 .0002 .0002 .0293 .0001 0 0 |
|
MgC2 0 0 0 .02 .0002 .0002 .0293 .0001 0 0 |
|
FeC2 0 0 0 .01 .0002 .0002 .0293 .0001 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Brown G E, Mills B A |
|
American Mineralogist 71 (1986) 547-556 |
|
High-temperature structure and crystal chemistry of hydrous alkali-rich beryl |
|
from the Harding pegmatite, Taos County, New Mexico |
|
Sample: T = 24 deg C, after heating |
|
_database_code_amcsd 0001014 |
|
9.233 9.233 9.243 90 90 120 P6/mcc |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Be2 .5 0 .25 .86 .0021 .0026 .0018 .0013 0 0 |
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Li2 .5 0 .25 .13 .0021 .0026 .0018 .0013 0 0 |
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Al2 .5 0 .25 .01 .0021 .0026 .0018 .0013 0 0 |
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Al 2/3 1/3 .25 .0017 .0017 .0017 .00085 0 0 |
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Si1 .3891 .1186 0 .98 .0013 .0012 .0014 .0006 0 0 |
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Al1 .3891 .1186 0 .02 .0013 .0012 .0014 .0006 0 0 |
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O1 .3055 .2351 0 .0028 .0022 .0051 .0018 0 0 |
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O2 .4982 .1468 .1447 .0038 .0040 .0026 .0024 -.0018 -.0014 |
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WatC1 0 0 .25 .55 .0067 .0067 .0052 .00335 0 0 |
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CsC1 0 0 .25 .09 .0067 .0067 .0052 .00335 0 0 |
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KC1 0 0 .25 .05 .0067 .0067 .0052 .00335 0 0 |
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NaC2 0 0 0 .21 .0059 .0059 .0029 .00295 0 0 |
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CaC2 0 0 0 .02 .0059 .0059 .0029 .00295 0 0 |
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MgC2 0 0 0 .02 .0059 .0059 .0029 .00295 0 0 |
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FeC2 0 0 0 .01 .0059 .0050 .0029 .00295 0 0 |
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H15 O46 P W12 |
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Brown G, Noe-Spirlet M, Busing W, Levy H |
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Acta Crystallographica B33 (1977) 1038-1046 |
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Dodecatungstophosphoric acid hexahydrate, (H5 O2)3 (P W12 O40), |
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the true structure of Keggin's 'pentahydrate' from single |
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crystal X-ray and neutron diffraction data |
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_cod_database_code 1008010 |
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_database_code_amcsd 0015958 |
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12.506 12.506 12.506 90 90 90 *Pn3m |
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.25 .25 .25 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P1 .75 .75 .75 .0115 .0115 .0115 0 0 0 |
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W1 .75822 .95688 .95688 .0207 .0173 .0173 -.0002 -.0002 -.0058 |
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O1 .82273 .82273 .82273 .0155 .0155 .0155 -.001 -.001 -.001 |
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O2 .65683 .84317 .99316 .0228 .0228 .0189 -.0023 .0009 -.0009 |
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O3 .87155 .87155 .02447 .0249 .0249 .0178 .0004 -.0036 -.0036 |
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O4 .73276 .05441 .05441 .0375 .0285 .0285 .0013 .0013 -.0149 |
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O5 .75 .15248 .25 .5 .0844 .0337 .0232 0 -.0008 0 |
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H1 .74525 .11259 .18288 .5 .0678 .0511 .0385 .0014 .001 -.0081 |
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H2 .75 .25 .25 .0449 .0442 .0442 0 0 0 |
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|
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|
| |
|
H15 O46 P W12 |
| |
Brown G, Noe-Spirlet M, Busing W, Levy H |
|
Acta Crystallographica B33 (1977) 1038-1046 |
|
Dodecatungstophosphoric acid hexahydrate, (H5 O2)3 (P W12 O40), |
|
the true structure of Keggin's 'pentahydrate' from single |
|
crystal X-ray and neutron diffraction data |
|
_cod_database_code 1008011 |
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_database_code_amcsd 0015959 |
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12.506 12.506 12.506 90 90 90 *Pn3m |
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.25 .25 .25 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P1 .75 .75 .75 .0137 .0137 .0137 0 0 0 |
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W1 .75821 .95680 .95680 .02 .017 .017 .000 .000 -.0058 |
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O1 .82252 .82252 .82252 .018 .018 .018 -.0013 -.0013 -.0013 |
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O2 .65617 .84383 .99326 .0163 .0163 .0192 -.006 .0003 -.0003 |
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O3 .87223 .87223 .02398 .0199 .0199 .0175 .0047 -.0087 -.0087 |
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O4 .73311 .05452 .05452 .0327 .0315 .0315 -.0015 -.0015 -.0158 |
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O5 .75 .15472 .25 .5 .12 .0552 .0371 0 -.0124 0 |
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H1 .74503 .10148 .191 .5 .0708 .0708 .0708 0 0 0 |
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H2 .75 .25 .25 .0552 .0552 .0552 0 0 0 |
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Chrysoberyl |
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Bragg W, Brown G |
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Zeitschrift fur Kristallographie 63 (1926) 122-143 |
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Die Kristallstruktur von Crysoberyll (Be Al2 O4). |
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_cod_database_code 1011197 |
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_database_code_amcsd 0018068 |
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4.42 9.39 5.47 90 90 90 Pbnm |
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atom x y z |
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Be1 .37 .083 .25 |
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Al1 0 0 0 |
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Al2 0 .278 .25 |
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O1 .75 .083 .25 |
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O2 .25 .417 .25 |
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O3 .25 .167 0 |
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Forsterite |
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Bragg W, Brown G |
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Zeitschrift fur Kristallographie 63 (1926) 538-556 |
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Die Struktur des Olivins. |
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_cod_database_code 1010497 |
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_database_code_amcsd 0017413 |
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4.755 10.21 5.985 90 90 90 Pbnm |
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atom x y z occ |
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Mg1 0 0 0 .9 |
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Fe1 0 0 0 .1 |
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Mg2 0 .28 .25 .9 |
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Fe2 0 .28 .25 .1 |
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Si1 .4 .1 .25 |
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O1 -.25 .08 .25 |
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O2 .25 .42 .25 |
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O3 .25 .17 0 |
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Monticellite |
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Brown G, West J |
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Zeitschrift fur Kristallographie 66 (1927) 154-161 |
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The structure of monticellite (Mg Ca Si O4). |
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_cod_database_code 1011202 |
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_database_code_amcsd 0018072 |
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4.815 11.08 6.37 90 90 90 Pbnm |
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atom x y z |
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Mg1 0 0 0 |
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Ca1 -.017 .257 .25 |
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Si1 .403 .086 .25 |
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O1 -.236 .067 .25 |
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O2 .264 .464 .25 |
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O3 .25 .153 .03 |
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|
| Download AMC data (View Text File)
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