|
Fe2SiO4 |
| |
Yagi T, Marumo F, Akimoto S I |
 |
American Mineralogist 59 (1974) 486-490 |
|
Crystal structures of spinel polymorphs of Fe2SiO4 and Ni2SiO4 |
|
_database_code_amcsd 0000404 |
|
8.234 8.234 8.234 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) |
|
Fe .625 .625 .625 .989 .0015 .0015 .0015 -.0001 -.0001 -.0001 |
|
Si .625 .625 .625 .011 .0015 .0015 .0015 -.0001 -.0001 -.0001 |
|
Fe 0 0 0 .023 .0010 .0010 .0010 0 0 0 |
|
Si 0 0 0 .977 .0010 .0010 .0010 0 0 0 |
|
O .3658 .3658 .3658 .0015 .0015 .0015 -.0001 -.0001 -.0001 |
|
|
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| |
|
Ni2SiO4 |
| |
Yagi T, Marumo F, Akimoto S I |
|
American Mineralogist 59 (1974) 486-490 |
|
Crystal structures of spinel polymorphs of Fe2SiO4 and Ni2SiO4 |
|
_database_code_amcsd 0000405 |
|
8.044 8.044 8.044 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) |
|
Ni .625 .625 .625 .990 .0013 .0013 .0013 -.0003 -.0003 -.0003 |
|
Si .625 .625 .625 .010 .0013 .0013 .0013 -.0003 -.0003 -.0003 |
|
Si 0 0 0 .995 .0011 .0011 .0011 0 0 0 |
|
Ni 0 0 0 .005 .0011 .0011 .0011 0 0 0 |
|
O .3687 .3687 .3687 .0014 .0014 .0014 .0005 .0005 .0005 |
|
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| |
|
Co2SiO4 |
| |
Miyake M, Nakamura H, Kojima H, Marumo F |
|
American Mineralogist 72 (1987) 594-598 |
|
Cation ordering in Co-Mg olivine solid-solution series |
|
Sample: Co03 |
|
_database_code_amcsd 0001086 |
|
4.760 10.221 5.984 90 90 90 Pbnm |
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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) |
|
Co1 0 0 0 .208 .0032 .0074 .0060 .0001 -.0006 -.0008 |
|
Mg1 0 0 0 .792 .0032 .0074 .0060 .0001 -.0006 -.0008 |
|
Co2 .9913 .2771 .25 .053 .0039 .0052 .0063 .0003 0 0 |
|
Mg2 .9913 .2771 .25 .947 .0039 .0052 .0063 .0003 0 0 |
|
Si .4267 .0942 .25 .0021 .0056 .0053 .0002 0 0 |
|
O1 .7660 .0920 .25 .0027 .0069 .0065 -.0001 0 0 |
|
O2 .2200 .4470 .25 .0036 .0060 .0074 -.0001 0 0 |
|
O3 .2783 .1633 .0331 .0043 .0072 .0072 .0003 -.0006 .0018 |
|
|
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| |
|
Olivine |
| |
Miyake M, Nakamura H, Kojima H, Marumo F |
|
American Mineralogist 72 (1987) 594-598 |
|
Cation ordering in Co-Mg olivine solid-solution series |
|
Sample: Co05 |
|
_database_code_amcsd 0001087 |
|
4.765 10.225 5.986 90 90 90 Pbnm |
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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) |
|
Co1 0 0 0 .316 .0040 .0063 .0045 -.0002 -.0005 -.0011 |
|
Mg1 0 0 0 .684 .0040 .0063 .0045 -.0002 -.0005 -.0011 |
|
Co2 .9911 .2770 .25 .085 .0049 .0042 .0054 .0003 0 0 |
|
Mg2 .9911 .2770 .25 .915 .0049 .0042 .0054 .0003 0 0 |
|
Si .4268 .0944 .25 .0029 .0041 .0043 .0001 0 0 |
|
O1 .7666 .0923 .25 .0033 .0072 .0058 .0005 0 0 |
|
O2 .2186 .4475 .25 .0053 .0044 .0067 .0001 0 0 |
|
O3 .2787 .1635 .0334 .0051 .0068 .0052 .0004 -.0002 .0016 |
|
|
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| |
|
Olivine |
| |
Miyake M, Nakamura H, Kojima H, Marumo F |
|
American Mineralogist 72 (1987) 594-598 |
|
Cation ordering in Co-Mg olivine solid-solution series |
|
Sample: Co10 |
|
_database_code_amcsd 0001088 |
|
4.771 10.245 5.988 90 90 90 Pbnm |
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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) |
|
Co1 0 0 0 .675 .0043 .0062 .0046 -.0002 -.0005 -.0010 |
|
Mg1 0 0 0 .325 .0043 .0062 .0046 -.0002 -.0005 -.0010 |
|
Co2 .9909 .2767 .25 .278 .0051 .0043 .0052 .0002 0 0 |
|
Mg2 .9909 .2767 .25 .722 .0051 .0043 .0052 .0002 0 0 |
|
Si .4274 .0948 .25 .0032 .0044 .0047 .0001 0 0 |
|
O1 .7674 .0930 .25 .0042 .0074 .0060 .0006 0 0 |
|
O2 .2160 .4477 .25 .0058 .0040 .0066 -.0001 0 0 |
|
O3 .2800 .1640 .0337 .0058 .0073 .0054 .0004 -.0004 .0014 |
|
|
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|
| |
|
Olivine |
| |
Miyake M, Nakamura H, Kojima H, Marumo F |
|
American Mineralogist 72 (1987) 594-598 |
|
Cation ordering in Co-Mg olivine solid-solution series |
|
Sample: Co15 |
|
_database_code_amcsd 0001089 |
|
4.779 10.277 5.995 90 90 90 Pbnm |
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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) |
|
Co1 0 0 0 .816 .0044 .0061 .0044 .0000 -.0006 -.0011 |
|
Mg1 0 0 0 .184 .0044 .0061 .0044 .0000 -.0006 -.0011 |
|
Co2 .9909 .2765 .25 .589 .0054 .0042 .0049 .0002 0 0 |
|
Mg2 .9909 .2765 .25 .411 .0054 .0042 .0049 .0002 0 0 |
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Si .4278 .0948 .25 .0034 .0042 .0043 .0001 0 0 |
|
O1 .7670 .0925 .25 .0040 .0071 .0061 .0003 0 0 |
|
O2 .2154 .4481 .25 .0060 .0042 .0070 -.0002 0 0 |
|
O3 .2810 .1640 .0335 .0060 .0077 .0054 .0003 -.0004 .0018 |
|
|
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|
| |
|
Olivine |
| |
Miyake M, Nakamura H, Kojima H, Marumo F |
|
American Mineralogist 72 (1987) 594-598 |
|
Cation ordering in Co-Mg olivine solid-solution series |
|
Sample: Co18 |
|
_database_code_amcsd 0001090 |
|
4.780 10.290 5.997 90 90 90 Pbnm |
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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) |
|
Co1 0 0 0 .928 .0036 .0076 .0072 -.0001 -.0006 -.0011 |
|
Mg1 0 0 0 .072 .0036 .0076 .0072 -.0001 -.0006 -.0011 |
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Co2 .9911 .2765 .25 .807 .0050 .0060 .0081 -.0001 0 0 |
|
Mg2 .9911 .2765 .25 .193 .0050 .0060 .0081 -.0001 0 0 |
|
Si .4277 .0948 .25 .0027 .0058 .0072 .0002 0 0 |
|
O1 .7665 .0921 .25 .0037 .0096 .0088 -.0003 0 0 |
|
O2 .2154 .4483 .25 .0053 .0056 .0104 .0003 0 0 |
|
O3 .2816 .1641 .0337 .0069 .0088 .0080 .0004 -.0005 .0015 |
|
|
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|
| |
|
Olivine |
| |
Miyake M, Nakamura H, Kojima H, Marumo F |
|
American Mineralogist 72 (1987) 594-598 |
|
Cation ordering in Co-Mg olivine solid-solution series |
|
Sample: Co20 |
|
_database_code_amcsd 0001091 |
|
4.781 10.296 5.998 90 90 90 Pbnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Co1 0 0 0 .0048 .0068 .0050 .0000 -.0006 -.0010 |
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Co2 .9912 .2765 .25 .0058 .0051 .0055 .0001 0 0 |
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Si .4283 .0949 .25 .0035 .0049 .0044 .0001 0 0 |
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O1 .7675 .0918 .25 .0046 .0064 .0062 .0000 0 0 |
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O2 .2158 .4486 .25 .0062 .0052 .0069 .0004 0 0 |
|
O3 .2818 .1641 .0339 .0063 .0079 .0057 .0009 -.0007 .0017 |
|
|
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|
| |
|
Pyroxene |
| |
Okui M, Sawada H, Marumo F |
| |
Physics and Chemistry of Minerals 25 (1998) 318-322 |
|
Structure refinement of a nonstoichiometric pyroxene synthesized |
|
under ambient pressure |
|
_database_code_amcsd 0008145 |
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9.719 8.814 5.305 90 106.04 90 C2/c |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM1 0 .9071 1/4 .016 .32 .0038 .0042 .0034 .0000 -.0003 .0000 |
|
AlM1 0 .9071 1/4 .888 .32 .0038 .0042 .0034 .0000 -.0003 .0000 |
|
FeM1 0 .9071 1/4 .075 .32 .0038 .0042 .0034 .0000 -.0003 .0000 |
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CaM2 0 .3060 1/4 .742 .66 .0105 .0067 .0063 .0000 -.0005 .0000 |
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FeM2 0 .3060 1/4 .087 .66 .0105 .0067 .0063 .0000 -.0005 .0000 |
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SiT .2874 .0941 .2237 .75 .60 .0067 .0072 .0081 .0002 .0012 -.0006 |
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AlT .2874 .0941 .2237 .25 .60 .0067 .0072 .0081 .0002 .0012 -.0006 |
|
O1 .1113 .0859 .1342 .96 .0105 .0125 .0128 .0010 .0023 -.0011 |
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O2 .3633 .2569 .3174 1.10 .0164 .0115 .0125 -.0005 .0019 .0003 |
|
O3 .3522 .0190 .9899 .96 .0099 .0122 .0135 .0004 .0020 -.0027 |
|
|
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|
| |
|
Willemite |
 |
Marumo F, Syono Y |
 |
Acta Crystallographica B27 (1971) 1868-1870 |
|
The crystal structure of Zn2SiO4-II, a high-pressure phase of willemite |
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_database_code_amcsd 0009399 |
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7.0069 7.0069 6.4637 90 90 90 I-42d |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zn .1570 .25 .125 .0003 .0008 .0018 0 0 .0002 |
|
Si 0 0 .5 .0008 .0008 .0018 0 0 0 |
|
O .3079 .4890 .1376 .0034 .0049 .0068 -.0001 -.0001 -.0004 |
|
|
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| |
|
Freudenbergite |
|
Ishiguro T, Tanaka K, Marumo F, Ismail M G M U, Hirano S, Somiya S |
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Acta Crystallographica B34 (1978) 255-256 |
|
Freudenbergite |
|
Locality: synthetic |
|
Note: anisoU's from ICSD |
|
_database_code_amcsd 0009624 |
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12.267 3.823 6.483 90 107.16 90 C2/m |
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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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Na 0 0 0 .0204 .0099 .0604 0 .0152 0 |
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TiM1 .29759 0 .7106 .73 .0081 .0040 .0068 0 .0007 0 |
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FeM1 .29759 0 .7106 .27 .0081 .0040 .0068 0 .0007 0 |
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TiM2 .39774 0 .3023 .77 .0074 .0053 .0100 0 .0015 0 |
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FeM2 .39774 0 .3023 .23 .0074 .0053 .0100 0 .0015 0 |
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O1 .3725 0 .9958 .0126 .0086 .0089 0 .0008 0 |
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O2 .2366 0 .3465 .0096 .0045 .0117 0 .0030 0 |
|
O3 .1349 0 .7094 .0114 .0047 .0118 0 .0017 0 |
|
O4 .4412 0 .6333 .0104 .0102 .0082 0 .0018 0 |
|
|
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|
| |
|
Alforsite |
|
Hata M, Marumo F, Iwai S, Aoki H |
|
Acta Crystallographica B35 (1979) 2382-2384 |
|
Structure of barium chlorapatite |
|
_database_code_amcsd 0009691 |
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10.284 10.284 7.651 90 90 120 P6_3/m |
|
atom x y z Biso |
|
Ba1 1/3 2/3 .0007 .73 |
|
Ba2 .2449 .2606 .25 .69 |
|
P .4064 .0346 .25 .50 |
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O1 .3432 -.1374 .25 1.25 |
|
O2 .5790 .1157 .25 1.22 |
|
O3 .3568 .0858 .0874 1.23 |
|
Cl 0 0 0 .97 |
|
|
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|
| |
|
Corundum |
|
Ishizawa N, Miyata T, Minato I, Marumo F, Iwai S |
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Acta Crystallographica B36 (1980) 228-230 |
|
A structural investigation of alpha-Al2O3 at 2170 K |
|
T = 300 K |
|
_database_code_amcsd 0009699 |
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4.754 4.754 12.99 90 90 120 R-3c |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al 0 0 .35228 .32 .0051 .0051 .0019 .00255 0 0 |
|
O .3064 0 .25 .33 .0051 .0051 .0025 .00255 .00035 .0007 |
|
|
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|
| |
|
Corundum |
|
Ishizawa N, Miyata T, Minato I, Marumo F, Iwai S |
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Acta Crystallographica B36 (1980) 228-230 |
|
A structural investigation of alpha-Al2O3 at 2170 K |
|
T = 2170 K |
|
_database_code_amcsd 0009700 |
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4.844 4.844 13.27 90 90 120 R-3c |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al 0 0 .3533 2.25 .0299 .0299 .0255 .01495 0 0 |
|
O .307 0 .25 2.22 .0282 .0290 .0275 .0145 .0023 .0046 |
|
|
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|
| |
|
Pyrophanite |
|
Kidoh K, Tanaka K, Marumo F, Takei H |
|
Acta Crystallographica B40 (1984) 329-332 |
|
Electron density distribution in ilmenite-type crystals. II. |
|
Manganese (II) titanium (IV) trioxide |
|
Sample: ilmenite structure |
|
_database_code_amcsd 0009805 |
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5.139 5.139 14.283 90 90 120 R-3 |
|
atom x y z |
|
Mn 0 0 .36002 |
|
Ti 0 0 .14758 |
|
O .3189 .0310 .24393 |
|
|
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|
| |
|
H14 Mg6 O16 S |
| |
Hamada E, Ishizawa N, Marumo F, Ohsumi K, Shimizugawa Y, Reizen K, Matsunami T |
|
Acta Crystallographica B52 (1996) 266-269 |
|
Structure of Mg6 S O2 (O H)14 determined by micro single-crystal X-ray |
|
diffraction |
|
_cod_database_code 1100095 |
|
_database_code_amcsd 0018264 |
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15.895 3.105 13.367 90 90 90 Ccmm |
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atom x y z occ |
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Mg1 0 0 0 |
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Mg2 .3748 0 .1322 |
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S1 .1929 0 .25 .5 |
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O1 .3887 .5 .25 |
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O2 .1404 .370 .25 .5 |
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O3 .0028 .5 .1066 |
|
O4 .1290 0 -.034 |
|
O5 .2441 0 .1511 |
|
|
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|
| |
|
Rathite |
|
Marumo F, Nowacki W |
|
Zeitschrift fur Kristallographie 122 (1965) 433-456 |
|
The crystal structure of rathite-I |
|
Locality: Legenbach quarry, Binnatal, Switzerland |
|
_database_code_amcsd 0010628 |
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25.16 7.94 8.47 90 100.47 90 P2_1/a |
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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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Pb1 .79493 .24587 .52425 .00158 .01394 .01032 -.00011 .00074 .00072 |
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Pb2 .29663 .25004 .02117 .00216 .02104 .01225 -.00172 .00002 .00526 |
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Pb3 .07201 .08812 .90401 .00153 .01644 .01229 .00023 .00127 .00284 |
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As1 .65908 .14956 .70133 .00101 .01126 .00781 .00005 .00087 -.00012 |
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As2 .64775 .16774 .24983 .00103 .01026 .01132 .00054 .00099 .00184 |
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As3 .45735 .15358 .31332 .00149 .01391 .01729 .00080 .00259 .00252 |
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As4 .44043 .16767 .86116 .00098 .01178 .00775 -.00014 .00066 -.00009 |
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As5a .07434 .0154 .4164 .666 .00153 .02030 .01412 .00008 .00090 .00230 |
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As5b .05005 .0316 .4270 .334 .00050 .01299 .00930 .00023 .00080 -.00111 |
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S1 .26381 .0017 .2580 .00107 .00821 .00847 .00040 .00071 .00103 |
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S2 .72350 .0211 .2494 .00086 .00889 .00804 .00038 .00062 .00003 |
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S3 .17470 .1793 .4949 .00105 .00676 .00704 -.00018 .00070 -.00111 |
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S4 .18042 .1696 .9055 .00108 .00802 .00905 -.00042 .00129 -.00139 |
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S5 .88749 .1612 .3051 .00094 .00753 .00767 -.00033 .00056 .00065 |
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S6 .87973 .1200 .8307 .00111 .00711 .00828 .00033 .00037 .00074 |
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S7 .40154 .0184 .6328 .00102 .00945 .00650 -.00025 .00085 .00049 |
|
S8 .40741 .0078 .0405 .00172 .00837 .00862 .00011 .00164 .00110 |
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S9 .01249 .1999 .5872 .00174 .01252 .00896 .00055 .00064 .00000 |
|
S10 .00907 .1833 .1798 .00097 .01133 .00856 .00022 .00073 -.00169 |
|
|
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|
| |
|
Luzonite |
|
Marumo F, Nowacki W |
|
Zeitschrift fur Kristallographie 124 (1967) 1-8 |
|
A refinement of the crystal structure of luzonite, Cu3AsS4 |
|
Locality: Cerro de Pasco, Peru |
|
_database_code_amcsd 0010631 |
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5.332 5.332 10.570 90 90 90 I-42m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu1 0 .5 .25 1.58 .01366 .01366 .00364 0 0 0 |
|
Cu2 0 0 .5 1.58 .01388 .01388 .00352 0 0 0 |
|
As 0 0 0 .685 .55 .00441 .00441 .00143 0 0 0 |
|
Sb 0 0 0 .315 .55 .00441 .00441 .00143 0 0 0 |
|
S .2442 .2442 .1248 1.00 .00865 .00865 .00232 .00004 -.00004 -.00004 |
|
|
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| |
|
Nowackiite |
|
Marumo F |
|
Zeitschrift fur Kristallographie 124 (1967) 352-368 |
|
The crystal structure of nowackiite, Cu6Zn3As4S12 |
|
Locality: Lengenbach, Binnatal, Switzerland |
|
_database_code_amcsd 0010640 |
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13.440 13.440 9.17 90 90 120 R3 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu .0741 .2932 .9987 .6667 .89 .00167 .00087 .00315 .00033 -.00043 -.00083 |
|
Zn1 .0741 .2932 .9987 .3333 .89 .00167 .00087 .00315 .00033 -.00043 -.00083 |
|
Cu2 .3088 .2275 .9920 .6667 .72 .00089 .00112 .00252 .00020 .00030 -.00009 |
|
Zn2 .3088 .2275 .9920 .3333 .72 .00089 .00112 .00252 .00020 .00030 -.00009 |
|
Cu3 .3895 .5539 .0088 .6667 1.45 .00207 .00229 .00531 .00080 .00034 .00005 |
|
Zn3 .3895 .5539 .0088 .3333 1.45 .00207 .00229 .00531 .00080 .00034 .00005 |
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As1 .5533 .1680 .0071 .84 .00128 .00145 .00252 .00042 -.00012 -.00019 |
|
As2 0 0 .9808 .52 .00122 .00122 .00074 .00061 0 0 |
|
S1 .3695 .1026 .0792 .91 .00165 .00175 .00299 .00103 .00022 -.00026 |
|
S2 .4380 .4150 .0708 .93 .00162 .00151 .00288 .00059 .00007 -.00008 |
|
S3 .1251 .1646 .0909 1.08 .00193 .00140 .00445 .00093 .00056 .00015 |
|
S4 .2036 .4750 .0961 .81 .00090 .00189 .00284 .00076 .00031 .00102 |
|
|
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|
| |
|
Dufrenoysite |
|
Marumo F, Nowacki W |
|
Zeitschrift fur Kristallographie 124 (1967) 409-419 |
|
The crystal structure of dufrenoysite, Pb16As16S40 |
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Locality: Lengenbach, Binnatal, Switzerland |
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_database_code_amcsd 0010643 |
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7.90 25.74 8.37 90 90.35 90 P2_1 |
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atom x y z Biso |
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Pb1 .017 .001 .871 3 |
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Pb2 .978 .4975 .636 3 |
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Pb3 .518 .096 .868 3 |
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Pb4 .522 .096 .368 3 |
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Pb5 .202 .226 .876 3 |
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Pb6 .308 .3725 .135 3 |
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Pb7 .660 .256 .639 3 |
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Pb8 .187 .2285 .395 3 |
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As1 .954 .139 .199 3 |
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As2 .950 .136 .609 3 |
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As3 .552 .4595 .884 3 |
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As4 .548 .451 .433 3 |
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As5 .883 .363 .373 3 |
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As6 .871 .351 .947 3 |
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As7 .258 .351 .632 3 |
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As8 .625 .233 .104 3 |
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S1 .263 .031 .123 3 |
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S2 .786 .073 .115 3 |
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S3 .110 .113 .830 1 |
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S4 .409 .181 .119 1 |
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S5 .222 .691 .082 1 |
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S6 .428 .315 .423 4 |
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S7 .426 .309 .839 2 |
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S8 .047 .296 .646 3 |
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S9 .042 .299 .115 3 |
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S10 .080 .415 .909 3 |
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S11 .375 .487 .061 2 |
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S12 .740 .405 .183 4 |
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S13 .738 .399 .600 1 |
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S14 .274 .020 .614 4 |
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S15 .783 .068 .620 1 |
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S16 .124 .104 .435 4 |
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S17 .407 .181 .623 2 |
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S18 .774 .201 .302 4 |
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S19 .106 .417 .424 3 |
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S20 .392 .481 .669 2 |
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Hatchite |
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Marumo F, Nowacki W |
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Zeitschrift fur Kristallographie 125 (1967) 249-265 |
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The crystal structure of hatchite, PbTlAgAs2S5 |
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Locality: Legenbach quarry, Binnatal, Switzerland |
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_database_code_amcsd 0010647 |
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9.37 7.84 8.06 66.42 63.33 84.97 P-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) |
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Pb1 .4064 .2473 .0574 .6 .012 .010 .014 .0015 -.007 -.0055 |
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Tl1 .4064 .2473 .0574 .4 .012 .010 .014 .0015 -.007 -.0055 |
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Tl2 .1322 .6968 .7249 .6 .016 .026 .018 .0045 -.009 -.011 |
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Pb2 .1322 .6968 .7249 .4 .016 .026 .018 .0045 -.009 -.011 |
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Ag .0853 .8910 .1553 .016 .015 .016 .002 -.0045 -.004 |
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As1 .1928 .455 .4228 .011 .010 .010 .002 -.005 -.0055 |
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As2 .3670 .1068 .6698 .013 .009 .012 .001 -.007 -.005 |
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S1 .452 .371 .371 .011 .013 .013 .000 -.0065 -.0035 |
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S2 .246 .624 .099 .010 .014 .016 .002 -.0065 -.007 |
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S3 .414 .869 .286 .011 .012 .013 .001 -.0055 -.0055 |
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S4 .091 .182 .474 .013 .011 .018 .001 -.0085 -.0065 |
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S5 .183 .215 .891 .009 .016 .012 .002 -.0045 -.0075 |
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Tainiolite |
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Toraya H, Iwai S, Marumo F, Hirao M |
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Zeitschrift fur Kristallographie 146 (1977) 73-83 |
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The crystal structure of taeniolite, KLiMg2Si4O10F2 |
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Note: this is the 1M polytype |
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Locality: synthetic |
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_database_code_amcsd 0010797 |
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5.231 9.065 10.140 90 99.86 90 C2/m |
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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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K 0 .5 0 .967 .0179 .00573 .00452 0 .00160 0 |
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Mg1 0 0 .5 .708 .0063 .00169 .00157 0 .00098 0 |
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Li1 0 0 .5 .292 .0063 .00169 .00157 0 .00098 0 |
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Mg2 0 .33442 .5 .663 .0056 .00187 .00155 0 .00045 0 |
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Li2 0 .33442 .5 .337 .0056 .00187 .00155 0 .00045 0 |
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Si .07573 .16666 .22829 .0041 .00131 .00112 .00000 .00047 -.00001 |
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O1 .0494 0 .1650 .0115 .00144 .00169 0 .00047 0 |
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O2 .3075 .2473 .1650 .0066 .00305 .00161 -.00183 .00070 -.00009 |
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O3 .1284 .1668 .3871 .0064 .00196 .00116 -.00009 .00050 .00000 |
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F .6333 0 .3967 .0090 .00287 .00226 0 .00092 0 |
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Kalsilite |
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Kawahara A, Andou Y, Marumo F, Okuno M |
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Mineralogical Journal 13 (1987) 260-270 |
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The crystal structure of high temperature form of kalsilite (KAlSiO4) at 950 C |
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Note: B(1,2)'s corrected to obey symmetry restrictions |
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Note: Synthetic sample |
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Note: x(O1) adjusted to match reported bond lengths |
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_database_code_amcsd 0014429 |
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5.30 5.30 8.65 90 90 120 P6_3mc |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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K 0 0 .25 9.3 .103 .103 .032 .0515 0 0 |
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Al 1/3 2/3 .058 2.5 .033 .033 .007 .0165 0 0 |
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Si 1/3 2/3 .439 5.6 .065 .065 .020 .0325 0 0 |
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O1 .506 .012 .984 6.7 .074 .062 .029 .043 -.007 .002 |
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O2 .407 .741 .250 1/6 3.4 |
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Lautite |
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Marumo F, Nowacki W |
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Schweizerische Mineralogische und Petrographische Mitteilungen 44 (1964) 439-454 |
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The crystal structure of lautite and of sinnerite, |
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a new mineral from the Lengenbach Quarry |
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Locality: Grube Gabe Gottes near Sainte-Marie-aux-Mines, France |
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_database_code_amcsd 0018614 |
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11.356 3.754 5.453 90 90 90 Pnma |
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atom x y z Biso |
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Cu .1732 .25 .061 2.1 |
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As .0146 .25 .352 1.4 |
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S .1651 .75 .817 1.0 |
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