|
Mn2GeO4-beta |
| |
Morimoto N, Tokonami M, Koto K, Nakajima S |
 |
American Mineralogist 57 (1972) 62-75 |
|
Crystal structures of the high pressure polymorphs of Mn2GeO4 |
|
_database_code_amcsd 0000270 |
|
6.025 12.095 8.752 90 90 90 Imma |
|
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 .0045 .0007 .0022 0 0 -.0003 |
|
Mn2 0 .25 -.0361 .0045 .0006 .0020 0 0 0 |
|
Mn3 .25 .1281 .25 .0031 .0009 .0023 0 -.0003 0 |
|
Ge 0 .1192 .6164 .0030 .0006 .0014 0 0 .0010 |
|
O1 0 .25 .2123 .0012 .0009 .0051 0 0 0 |
|
O2 0 .25 .7187 .0178 .0019 .0008 0 0 0 |
|
O3 0 -.0091 .2546 .0014 .0023 .0020 0 0 .0007 |
|
O4 .2588 .1223 -.0034 .0084 .0013 .0023 .0006 -.0003 -.0001 |
|
|
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|
| |
|
Mn2GeO4-delta |
| |
Morimoto N, Tokonami M, Koto K, Nakajima S |
|
American Mineralogist 57 (1972) 62-75 |
|
Crystal structures of the high pressure polymorphs of Mn2GeO4 |
|
_database_code_amcsd 0000271 |
|
5.262 9.274 2.954 90 90 90 Pbam |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn .0622 .3222 .5 .0048 .0027 .040 -.0001 0 0 |
|
Ge 0 0 0 .0053 .0017 .033 0 0 0 |
|
O1 .2295 .0433 .5 .0078 .0026 .029 -.0019 0 0 |
|
O2 .3722 .3141 0 .0066 .0017 .030 0 0 0 |
|
|
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|
| |
|
Co2SiO4 |
| |
Morimoto N, Tokonami M, Watanabe M, Koto K |
|
American Mineralogist 59 (1974) 475-485 |
|
Crystal structures of three polymorphs of Co2SiO4 |
|
olivine |
|
_database_code_amcsd 0000401 |
|
4.782 10.302 6.003 90 90 90 Pbnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4292 .0951 .25 .0025 .0013 .0033 .0001 0 0 |
|
Co1 0 0 0 .0038 .0015 .0034 .0001 -.0002 -.0002 |
|
Co2 .9917 .2765 .25 .0047 .0013 .0039 .0001 0 0 |
|
O1 .7662 .0924 .25 .0087 .0017 .0041 .0010 0 0 |
|
O2 .2121 .4504 .25 .0085 .0020 .0032 -.0006 0 0 |
|
O3 .2835 .1639 .0349 .0068 .0017 .0042 -.0001 .0007 -.0002 |
|
|
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|
| |
|
Co2SiO4 |
| |
Morimoto N, Tokonami M, Watanabe M, Koto K |
|
American Mineralogist 59 (1974) 475-485 |
|
Crystal structures of three polymorphs of Co2SiO4 |
|
wadsleyite |
|
_database_code_amcsd 0000402 |
|
5.753 11.524 8.340 90 90 90 Imma |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 .1211 .6169 .0029 .0008 .0009 0 0 -.0001 |
|
Co1 0 0 0 .0030 .0005 .0019 0 0 -.0001 |
|
Co2 0 .25 -.0286 .0050 .0008 .0014 0 0 0 |
|
Co3 .25 .1241 .25 .0037 .0008 .0019 0 -.0002 0 |
|
O1 0 .25 .2175 .0016 .0014 .0025 0 0 0 |
|
O2 0 .25 .7154 .0017 .0018 .0012 0 0 0 |
|
O3 0 -.0141 .2567 .0054 .0017 .0013 0 0 .0002 |
|
O4 .2663 .1227 -.0083 .0073 .0002 .0021 .0002 -.0005 -.0002 |
|
|
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|
| |
|
Co2SiO4 |
| |
Morimoto N, Tokonami M, Watanabe M, Koto K |
|
American Mineralogist 59 (1974) 475-485 |
|
Crystal structures of three polymorphs of Co2SiO4 |
|
spinel |
|
_database_code_amcsd 0000403 |
|
8.138 8.138 8.138 90 90 90 Fd3m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .968 .0014 .0014 .0014 0 0 0 |
|
Co 0 0 0 .032 .0014 .0014 .0014 0 0 0 |
|
Co .625 .625 .625 .984 .0013 .0013 .0013 0 0 0 |
|
Si .625 .625 .625 .016 .0013 .0013 .0013 0 0 0 |
|
O .3666 .3666 .3666 .0019 .0019 .0019 .0005 .0005 .0005 |
|
|
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|
| |
|
Bornite |
 |
Kanazawa Y, Koto K, Morimoto N |
|
The Canadian Mineralogist 16 (1978) 397-404 |
|
Bornite (Cu5FeS4): Stability and crystal structure of the intermediate form |
|
Sample: T = 185 degree C |
|
_database_code_amcsd 0005156 |
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10.9806 10.9806 10.9806 90 90 90 Fm3m |
|
atom x y z occ Biso |
|
CuM11 .0909 .0909 .0909 1/4 4.6 |
|
CuM12 .1295 .1295 .1069 1/12 1.6 |
|
FeM2 .3614 .1386 .1133 1/12 3.5 |
|
CuM2 .3614 .1386 .1133 3/12 3.5 |
|
S1 .2535 0 0 2.4 |
|
S2 .25 .25 .25 2.6 |
|
|
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|
| |
|
Stishovite |
|
Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
| |
Physics and Chemistry of Minerals 13 (1986) 146-151 |
|
High temperature X-ray study of single crystal stishovite |
|
synthesized with Li2WO4 as flux |
|
Sample: T = 27 C |
|
_database_code_amcsd 0007378 |
|
4.1811 4.1811 2.6665 90 90 90 P4_2/mnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .18 .0031 .0031 .0046 -.0000 0 0 |
|
O .3058 .3058 0 .26 .0038 .0038 .0097 -.0022 0 0 |
|
|
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|
| |
|
Stishovite |
|
Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
| |
Physics and Chemistry of Minerals 13 (1986) 146-151 |
|
High temperature X-ray study of single crystal stishovite |
|
synthesized with Li2WO4 as flux |
|
Sample: T = 100 C |
|
_database_code_amcsd 0007379 |
|
4.1834 4.1834 2.6673 90 90 90 P4_2/mnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .27 .0040 .0040 .0089 -.0006 0 0 |
|
O .3059 .3059 0 .34 .0046 .0046 .0141 -.0019 0 0 |
|
|
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|
| |
|
Stishovite |
|
Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
| |
Physics and Chemistry of Minerals 13 (1986) 146-151 |
|
High temperature X-ray study of single crystal stishovite |
|
synthesized with Li2WO4 as flux |
|
Sample: T = 200 C |
|
_database_code_amcsd 0007380 |
|
4.1865 4.1865 2.6684 90 90 90 P4_2/mnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .25 .0045 .0045 .0043 .0001 0 0 |
|
O .3059 .3059 0 .33 .0052 .0052 .0102 -.0034 0 0 |
|
|
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|
| |
|
Stishovite |
|
Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
| |
Physics and Chemistry of Minerals 13 (1986) 146-151 |
|
High temperature X-ray study of single crystal stishovite |
|
synthesized with Li2WO4 as flux |
|
Sample: T = 300 C |
|
_database_code_amcsd 0007381 |
|
4.1898 4.1898 2.6694 90 90 90 P4_2/mnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .31 .0053 .0053 .0058 -.0007 0 0 |
|
O .3057 .3057 0 .38 .0062 .0062 .0108 -.0031 0 0 |
|
|
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|
| |
|
Stishovite |
|
Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
| |
Physics and Chemistry of Minerals 13 (1986) 146-151 |
|
High temperature X-ray study of single crystal stishovite |
|
synthesized with Li2WO4 as flux |
|
Sample: T = 400 C |
|
_database_code_amcsd 0007382 |
|
4.1929 4.1929 2.6704 90 90 90 P4_2/mnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .45 .0065 .0065 .0164 -.0001 0 0 |
|
O .3053 .3053 0 .47 .0066 .0066 .0186 -.0035 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Anilite |
|
Koto K, Morimoto N |
 |
Acta Crystallographica B26 (1970) 915-924 |
|
The crystal structure of anilite |
|
_database_code_amcsd 0009376 |
|
7.89 7.84 11.01 90 90 90 Pnma |
|
atom x y z Biso |
|
Cu1 .4832 .75 .0942 .94 |
|
Cu2 .4258 .25 .3335 .77 |
|
Cu3 .4790 .75 .3545 .74 |
|
Cu4 .2371 .4303 .1553 1.35 |
|
Cu5 .1770 .4767 .4186 1.52 |
|
S1 .2460 .25 .9873 .25 |
|
S2 .7850 .25 .9841 .41 |
|
S3 .9988 .9980 .2611 .31 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Bornite |
|
Koto K, Morimoto N |
|
Acta Crystallographica B31 (1975) 2268-2273 |
|
Superstructure investigation of bornite, Cu5FeS4, by the modified partial |
|
Patterson function |
|
Locality: Cornwall, England |
|
_database_code_amcsd 0009542 |
|
10.950 21.862 10.950 90 90 90 Pbca |
|
atom x y z occ Biso |
|
S1 .0046 -.0006 .2541 .74 |
|
S2 .0026 .2505 .2530 1.3 |
|
S3 .2446 .1251 .2574 .90 |
|
S4 .2518 .0015 .5073 .81 |
|
S5 .0016 .1271 .4963 1.08 |
|
S6 -.0066 .1229 -.0077 .88 |
|
S7 .2541 .1217 .7475 .94 |
|
S8 .2452 .2476 .4963 .98 |
|
CuM1 .1331 .0573 .3688 5/6 2.41 |
|
FeM1 .1331 .0573 .3688 1/6 2.41 |
|
CuM2 .1053 .0619 .6223 5/6 3.17 |
|
FeM2 .1053 .0619 .6223 1/6 3.17 |
|
CuM3 .3912 .0593 .3708 5/6 2.74 |
|
FeM3 .3912 .0593 .3708 1/6 2.74 |
|
CuM4 .3766 .0598 .6318 5/6 1.79 |
|
FeM4 .3766 .0598 .6318 1/6 1.79 |
|
CuM5 .1192 .1901 .3727 5/6 1.84 |
|
FeM5 .1192 .1901 .3727 1/6 1.84 |
|
CuM6 .1248 .1871 .6440 5/6 2.77 |
|
FeM6 .1248 .1871 .6440 1/6 2.77 |
|
CuM7 .3777 .1906 .3588 5/6 2.86 |
|
FeM7 .3777 .1906 .3588 1/6 2.86 |
|
CuM8 .3804 .1934 .6170 5/6 2.38 |
|
FeM8 .3804 .1934 .6170 1/6 2.38 |
|
CuM9 .1442 .0698 .8917 5/6 3.25 |
|
FeM9 .1442 .0698 .8917 1/6 3.25 |
|
CuM10 .3424 .0790 .0963 5/6 3.99 |
|
FeM10 .3424 .0790 .0963 1/6 3.99 |
|
CuM11 .1409 .1761 .1014 5/6 3.48 |
|
FeM11 .1409 .1761 .1014 1/6 3.48 |
|
CuM12 .3495 .1771 .8990 5/6 3.79 |
|
FeM12 .3495 .1771 .8990 1/6 3.79 |
|
|
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|
| |
|
Nambulite |
|
Narita H, Koto K, Morimoto N, Yoshii M |
|
Acta Crystallographica B31 (1975) 2422-2426 |
|
The crystal structure of nambulite (Li,Na)Mn4Si5O14(OH) |
|
_database_code_amcsd 0009545 |
|
7.621 11.761 6.731 92.767 95.083 106.867 P-1 |
|
atom x y z occ Biso |
|
LiM5 .6751 .1432 .3681 .55 1.16 |
|
NaM5 .6751 .1432 .3681 .45 1.16 |
|
MnM1 .5912 .6514 .0631 .26 |
|
MnM2 .8103 .9417 .1258 .28 |
|
MnM3 .0407 .2354 .1759 .49 |
|
MnM4 .2433 .5143 .2645 .76 |
|
Si1 .2720 .0599 .3592 .91 |
|
Si2 .4698 .3291 .4275 .92 |
|
Si3 .8152 .4539 .2202 .87 |
|
Si4 .0008 .7244 .3034 .82 |
|
Si5 .3454 .8545 .1203 .94 |
|
O1 .1880 .0074 .5595 1.37 |
|
O2 .1194 .0699 .1845 .95 |
|
O3 .4254 .1847 .4257 1.55 |
|
O4 .3276 .3521 .2517 1.12 |
|
O5 .5379 .6123 .3542 1.19 |
|
O6 .6878 .3757 .3806 1.10 |
|
O7 .9767 .3973 .1736 1.36 |
|
O8 .6812 .4695 .0341 1.03 |
|
O9 .9246 .5832 .3399 1.17 |
|
O10 .8758 .7658 .1325 1.07 |
|
O11 -.0138 .2042 .4830 1.28 |
|
O12 .2109 .7451 .2357 1.36 |
|
O13 .5313 .8234 .0776 1.11 |
|
O14 .7675 .1196 .0748 1.15 |
|
O15 .3935 .9729 .2811 1.07 |
|
|
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|
| |
|
Sarabauite |
|
Nakai I, Nagashima K, Koto K, Morimoto N |
|
Acta Crystallographica B34 (1978) 3569-3572 |
|
Crystal structure of oxide-chalcogenide. I.The crystal stucture of sarabauite CaSb10O10S6 |
|
Locality: Sarabau mine, Sarawak, Malaysia |
|
_database_code_amcsd 0009650 |
|
25.37 5.654 16.87 90 117.58 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca 0 .4469 .25 .89 .00051 .0023 .00125 0 .00045 0 |
|
Sb1 .45169 .4908 .08811 .93 .00063 .00334 .00104 -.00020 .00054 -.00064 |
|
Sb2 .06051 .4397 .08433 1.08 .00071 .00563 .00110 .00022 .00061 -.00039 |
|
Sb3 .40195 .3904 .24784 .88 .00054 .00316 .00108 .00020 .00048 -.00008 |
|
Sb4 .16446 .3859 .45181 1.13 .00064 .00473 .00139 -.00025 .00056 -.00024 |
|
Sb5 .22746 .1010 .13422 1.75 .00082 .00877 .00243 .00029 .00094 -.00069 |
|
O1 .02416 .3294 .48238 1.53 .00094 .0072 .00139 .00150 .00042 -.0001 |
|
O2 .08414 .2501 .37423 1.24 .00078 .0040 .00141 -.00036 .00052 .0009 |
|
O3 .45493 .1469 .33428 1.23 |
|
O4 .43880 .2796 .17364 1.16 |
|
O5 .03093 .1150 .17919 1.27 .00051 .0085 .00175 -.00032 .00072 .000 |
|
S1 .29545 .4799 .02610 1.43 .00073 .0061 .00165 .00008 .00031 .0007 |
|
S2 .17228 .4282 .31099 1.46 .00080 .0101 .00139 -.00046 .00069 .00055 |
|
S3 .32441 .2627 .35632 3.89 .00196 .0256 .00470 .00417 .0025 .00437 |
|
|
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|
| |
|
Enstatite |
|
Morimoto N, Koto K |
|
Zeitschrift fur Kristallographie 129 (1969) 65-83 |
|
The crystal structure of orthoenstatite |
|
Locality: Bishopville meteorite |
|
_database_code_amcsd 0010680 |
|
18.210 8.812 5.178 90 90 90 Pbca |
|
atom x y z Biso |
|
Mg1 .3760 .6544 .8663 .69 |
|
Mg2 .3769 .4854 .3609 .77 |
|
SiA .2716 .3411 .0494 .56 |
|
SiB .4740 .3373 .7988 .64 |
|
O1A .1832 .3386 .0349 .69 |
|
O2A .3118 .5022 .0430 .97 |
|
O3A .3036 .2252 -.1698 1.14 |
|
O1B .5628 .3382 .8009 .67 |
|
O2B .4337 .4841 .6880 .71 |
|
O3B .4470 .1961 .6004 .97 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Sarabauite |
|
Nakai I, Koto K, Nagashima K, Morimoto N |
| |
Chemistry Letters 1977 (1977) 275-276 |
|
The crystal structure of sarabauite CaSb10O10S6, a new oxide sulfide mineral |
|
Locality: Sarabau mine, Sarawak, Malaysia |
|
_database_code_amcsd 0012196 |
|
25.330 5.655 16.880 90 117.51 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .4460 .25 .72 |
|
Sb1 .4517 .4910 .0881 .85 |
|
Sb2 .0605 .4400 .0843 .95 |
|
Sb3 .4019 .3905 .2478 .77 |
|
Sb4 .1644 .3857 .4519 .99 |
|
Sb5 .2275 .1009 .1343 1.49 |
|
O1 .0237 .3284 .4827 1.7 |
|
O2 .0838 .2467 .3727 .89 |
|
O3 .4540 .1461 .3352 1.13 |
|
O4 .4381 .2788 .1740 1.06 |
|
O5 .0313 .1178 .1793 .87 |
|
S1 .2956 .4800 .0260 1.23 |
|
S2 .1723 .4286 .3109 1.28 |
|
S3 .3244 .2623 .3567 3.11 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Tennantite |
|
Edenharter A, Koto K, Nowacki W |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1971 (1971) 337-341 |
|
Uber pearceit, polybasit und binnit |
|
_database_code_amcsd 0014744 |
|
10.232 10.232 10.232 90 90 90 I-43m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu1 .25 .5 0 .0035 .0015 .0015 0 0 0 |
|
Cu2 .2159 0 0 .0029 .0107 .0107 0 0 -.0094 |
|
As .2610 .2610 .2610 .85 .0020 .0020 .0020 -.0002 -.0002 -.0002 |
|
Sb .2610 .2610 .2610 .15 .0020 .0020 .0020 -.0002 -.0002 -.0002 |
|
S .1199 .1199 .3558 .0033 .0033 .0005 -.0008 -.0001 -.0001 |
|
|
| Download AMC data (View Text File)
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|
| |
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