|
Hedenbergite |
 |
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
 |
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 0.0 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001861 |
|
9.8389 9.0214 5.2424 90 104.797 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .29953 .25 .68 |
|
Fe 0 .90720 .25 .44 |
|
Si .28784 .092495 .23270 .44 |
|
O1 .11965 .08995 .15206 .56 |
|
O2 .36290 .24596 .32346 .81 |
|
O3 .35021 .01994 .99292 .66 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
|
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 1.1 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001862 |
|
9.810 8.985 5.224 90 104.58 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .30040 .25 .68 |
|
Fe 0 .90764 .25 .47 |
|
Si .28782 .09305 .23216 .43 |
|
O1 .11951 .09068 .15267 .57 |
|
O2 .36247 .24747 .32409 .88 |
|
O3 .35052 .02100 .99087 .70 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
|
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 2.1 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001863 |
|
9.787 8.952 5.209 90 104.43 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .30118 .25 .66 |
|
Fe 0 .90829 .25 .44 |
|
Si .28800 .09319 .23190 .43 |
|
O1 .12013 .09058 .15349 .58 |
|
O2 .36220 .24791 .32470 .88 |
|
O3 .35093 .02114 .98950 .63 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
|
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 2.8 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001864 |
|
9.772 8.931 5.200 90 104.34 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .30114 .25 .55 |
|
Fe 0 .90831 .25 .45 |
|
Si .28797 .09255 .23180 .43 |
|
O1 .12006 .09073 .15283 .65 |
|
O2 .36200 .24830 .32479 .84 |
|
O3 .35139 .02186 .98851 .55 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
|
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 3.6 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001865 |
|
9.756 8.906 5.189 90 104.25 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .30210 .25 .56 |
|
Fe 0 .90860 .25 .45 |
|
Si .28768 .09394 .23127 .41 |
|
O1 .11987 .09107 .15330 .69 |
|
O2 .36200 .24843 .32509 .91 |
|
O3 .35217 .02278 .98826 .60 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
|
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 4.2 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001866 |
|
9.744 8.889 5.181 90 104.18 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .30236 .25 .55 |
|
Fe 0 .90902 .25 .40 |
|
Si .28770 .09362 .23116 .42 |
|
O1 .12010 .09112 .15252 .65 |
|
O2 .36106 .24851 .32682 .70 |
|
O3 .35240 .02332 .98737 .68 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
|
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 4.6 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001867 |
|
9.737 8.877 5.176 90 104.14 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .30279 .25 .53 |
|
Fe 0 .90918 .25 .38 |
|
Si .28780 .09364 .23083 .42 |
|
O1 .12064 .09106 .15289 .59 |
|
O2 .36107 .24928 .32680 .72 |
|
O3 .35193 .02338 .98716 .65 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
|
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 5.3 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001868 |
|
9.724 8.856 5.168 90 104.14 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .30307 .25 .50 |
|
Fe 0 .90937 .25 .39 |
|
Si .28772 .09392 .23071 .37 |
|
O1 .12070 .09143 .15140 .64 |
|
O2 .36140 .25005 .32681 .71 |
|
O3 .35300 .02373 .98570 .59 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
|
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 6.3 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001869 |
|
9.707 8.827 5.156 90 103.99 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .30336 .25 .55 |
|
Fe 0 .90972 .25 .41 |
|
Si .28756 .094256 .23086 .44 |
|
O1 .11943 .09205 .15201 .58 |
|
O2 .36140 .25068 .32834 .82 |
|
O3 .35246 .02412 .98553 .67 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
|
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 7.6 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001870 |
|
9.686 8.789 5.141 90 103.89 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .30423 .25 .50 |
|
Fe 0 .90987 .25 .39 |
|
Si .28779 .09454 .23074 .38 |
|
O1 .11919 .09226 .15276 .63 |
|
O2 .36074 .25155 .32893 .78 |
|
O3 .35303 .02516 .98511 .63 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
|
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 8.7 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001871 |
|
9.668 8.756 5.128 90 103.82 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .30447 .25 .52 |
|
Fe 0 .91001 .25 .41 |
|
Si .28793 .09474 .23087 .39 |
|
O1 .12003 .09248 .15227 .62 |
|
O2 .35991 .25203 .32914 .77 |
|
O3 .35338 .02592 .98464 .63 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Zhang L, Ahsbahs H, Hafner S S, Kutoglu A |
|
American Mineralogist 82 (1997) 245-258 |
|
Single-crystal compression and crystal structure of clinopyroxene up to 10 GPa |
|
Sample: at P = 9.9 GPa |
|
Note: cell parameters obtained by linear regression |
|
_database_code_amcsd 0001872 |
|
9.647 8.718 5.114 90 103.74 90 C2/c |
|
atom x y z Biso |
|
Ca 0 .30506 .25 .53 |
|
Fe 0 .91031 .25 .42 |
|
Si .28757 .09506 .23088 .39 |
|
O1 .11954 .09289 .15248 .61 |
|
O2 .35991 .25226 .33002 .74 |
|
O3 .35335 .02593 .98444 .62 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca3TiSi2(Al,Ti,Si)3O14 |
| |
Scheuermann P, Kutoglu A, Schosnig M, Hoffer E |
|
American Mineralogist 85 (2000) 784-791 |
|
Structure and stability of the high-pressure phase, Ca3TiSi2(Al,Ti,Si)3O14 |
|
_database_code_amcsd 0002457 |
|
7.943 7.943 4.930 90 90 120 P321 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiT1 1/3 2/3 .4631 .0081 .0081 .0062 .0041 0 0 |
|
AlT2 .7586 0 1/2 .667 .0149 .0108 .0079 .0054 .0006 .0011 |
|
TiT2 .7586 0 1/2 .167 .0149 .0108 .0079 .0054 .0006 .0011 |
|
SiT2 .7586 0 1/2 .166 .0149 .0108 .0079 .0054 .0006 .0011 |
|
Ti 0 0 0 .0160 .0160 .0122 .0080 0 0 |
|
Ca .4240 0 0 .0131 .0140 .0110 .0070 .0000 .0001 |
|
O1 .6866 .1557 .6716 .0156 .0132 .0109 .0082 .0025 .0012 |
|
O2 .2230 .0849 .2413 .0222 .0266 .0231 .0154 -.0077 -.0075 |
|
O3 1/3 2/3 .7879 .0154 .0154 .0077 .0077 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Zhang L, Ahsbahs H, Kutoglu A |
| |
Physics and Chemistry of Minerals 25 (1998) 301-307 |
|
Hydrostatic compression and crystal structure of pyrope to 33 GPa |
|
Sample: P = 0.0 GPa |
|
_database_code_amcsd 0008138 |
|
11.4545 11.4545 11.4545 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 |
|
Al 0 0 0 |
|
Si .375 0 .25 |
|
O .0332 .0497 .6537 .54 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Zhang L, Ahsbahs H, Kutoglu A |
| |
Physics and Chemistry of Minerals 25 (1998) 301-307 |
|
Hydrostatic compression and crystal structure of pyrope to 33 GPa |
|
Sample: P = 3.48 GPa |
|
_database_code_amcsd 0008139 |
|
11.3846 11.3846 11.3846 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 |
|
Al 0 0 0 |
|
Si .375 0 .25 |
|
O .0331 .0518 .6541 .54 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Zhang L, Ahsbahs H, Kutoglu A |
| |
Physics and Chemistry of Minerals 25 (1998) 301-307 |
|
Hydrostatic compression and crystal structure of pyrope to 33 GPa |
|
Sample: P = 8.57 GPa |
|
_database_code_amcsd 0008140 |
|
11.2893 11.2893 11.2893 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 |
|
Al 0 0 0 |
|
Si .375 0 .25 |
|
O .0330 .0527 .6535 .54 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Zhang L, Ahsbahs H, Kutoglu A |
| |
Physics and Chemistry of Minerals 25 (1998) 301-307 |
|
Hydrostatic compression and crystal structure of pyrope to 33 GPa |
|
Sample: P = 11.53 GPa |
|
_database_code_amcsd 0008141 |
|
11.2353 11.2353 11.2353 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 |
|
Al 0 0 0 |
|
Si .375 0 .25 |
|
O .0333 .0539 .6536 .54 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Zhang L, Ahsbahs H, Kutoglu A |
| |
Physics and Chemistry of Minerals 25 (1998) 301-307 |
|
Hydrostatic compression and crystal structure of pyrope to 33 GPa |
|
Sample: P = 15.28 GPa |
|
_database_code_amcsd 0008142 |
|
11.1717 11.1717 11.1717 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 |
|
Al 0 0 0 |
|
Si .375 0 .25 |
|
O .0327 .0545 .6535 .54 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Zhang L, Ahsbahs H, Kutoglu A |
| |
Physics and Chemistry of Minerals 25 (1998) 301-307 |
|
Hydrostatic compression and crystal structure of pyrope to 33 GPa |
|
Sample: P = 24.07 GPa |
|
_database_code_amcsd 0008143 |
|
11.0335 11.0335 11.0335 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 |
|
Al 0 0 0 |
|
Si .375 0 .25 |
|
O .0325 .0566 .6536 .54 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Zhang L, Ahsbahs H, Kutoglu A |
| |
Physics and Chemistry of Minerals 25 (1998) 301-307 |
|
Hydrostatic compression and crystal structure of pyrope to 33 GPa |
|
Sample: P = 32.47 GPa |
|
_database_code_amcsd 0008144 |
|
10.9339 10.9339 10.9339 90 90 90 Ia-3d |
|
atom x y z Biso |
|
Mg .125 0 .25 |
|
Al 0 0 0 |
|
Si .375 0 .25 |
|
O .0321 .0571 .6527 .54 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
(V.75Ni.25)SO4*6H2O |
| |
Kutoglu A |
|
Zeitschrift fur Kristallographie 137 (1973) 51-66 |
|
Kristallstruktur und wasserstoffbindungen von (V1-x,Nix)SO4*6H2O |
|
Note: isotypic with hexahydrite |
|
_database_code_amcsd 0010742 |
|
9.890 7.241 24.157 90 98.35 90 C2/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
V1 0 0 0 .75 2.23 .0058 .0101 .0010 .0001 -.0002 -.0003 |
|
Ni1 0 0 0 .25 2.23 .0058 .0101 .0010 .0001 -.0002 -.0003 |
|
V2 0 .9520 .25 .75 1.84 .0048 .0089 .0008 0 .0001 0 |
|
Ni2 0 .9520 .25 .25 1.84 .0048 .0089 .0008 0 .0001 0 |
|
S .8714 .4532 .1242 1.76 .0043 .0083 .0008 .0003 -.0001 .0001 |
|
O1 .7744 .5999 .1334 2.9 .0066 .0163 .0012 .0035 .0006 .0003 |
|
O2 .9825 .4512 .1707 3.8 .0106 .0145 .0018 .0019 -.0025 -.0004 |
|
O3 .9232 .4913 .0707 3.6 .0105 .0134 .0016 .0010 .0016 .0005 |
|
O4 .8029 .2723 .1187 3.0 .0085 .0126 .0014 -.0028 -.0002 .0005 |
|
O5 .5923 .7223 .0432 2.8 .0063 .0136 .0013 .0018 -.0005 -.0010 |
|
O6 .5294 .3398 .0701 3.4 .0090 .0146 .0016 -.0022 -.0012 .0019 |
|
O7 .3109 .5627 .0203 4.0 .0071 .0240 .0017 .0006 .0002 -.0028 |
|
O8 .3833 .6540 .2813 2.2 .0057 .0100 .0010 -.0001 .0003 -.0002 |
|
O9 .3848 .2566 .2826 2.7 .0069 .0118 .0013 -.0010 .0004 .0006 |
|
O10 .3565 .4535 .1796 2.9 .0092 .0116 .0010 -.0004 -.0007 .0000 |
|
H1 .654 .675 .076 4.1 |
|
H2 .532 .846 .045 8.1 |
|
H3 .506 .197 .066 3.6 |
|
H4 .635 .300 .089 10.9 |
|
H5 .315 .653 .059 5.9 |
|
H6 .242 .582 -.014 |
|
H7 .350 .615 .307 6.7 |
|
H8 .446 .767 .296 5.2 |
|
H9 .421 .167 .300 7.1 |
|
H10 .311 .180 .264 |
|
H11 .350 .343 .168 7.7 |
|
H12 .332 .659 .155 4.0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Straczekite |
|
Kutoglu A |
|
Zeitschrift fur Kristallographie 162 (1983) 263-272 |
|
Kristallstruktur der calcium-vanadium-bronze CaxV4+2xV5+(2-2x)O5 |
|
Locality: synthetic |
|
Note: z(Ca1) and z(O5) corrected |
|
_database_code_amcsd 0010852 |
|
11.805 3.709 9.270 90 101.87 90 C2/m |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 0 .5 .5 .4 3.39 .0429 .0402 .0474 0 .0129 0 |
|
Ca2 .18647 .5 .49853 .4 1.03 .0148 .0137 .0101 0 .0017 0 |
|
V1 .09160 0 .15567 .9739 .53 .0076 .0060 .0070 0 .0019 0 |
|
V2 .29031 .5 .15258 .9739 .54 .0079 .0047 .0073 0 .0004 0 |
|
O1 .1203 0 .3363 1.26 .0210 .0167 .0098 0 .0024 0 |
|
O2 .1198 .5 .1269 .89 .0103 .0074 .0163 0 .0031 0 |
|
O3 .2540 0 .1062 .86 .0118 .0074 .0136 0 .0029 0 |
|
O4 .4385 .5 .1039 .95 .0087 .0161 .0112 0 .0022 0 |
|
O5 .3269 .5 .3326 1.34 .0191 .0198 .0107 0 -.0002 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Rosickyite |
|
Debaerdemaeker T, Kutoglu A |
| |
Crystal Structure Communications 3 (1974) 611-613 |
|
Cyclooctadecasulfur, S18 (beta) |
|
Locality: synthetic |
|
Note: beta phase |
|
_database_code_amcsd 0012329 |
|
10.75 7.25 12.25 90 92.3 90 P2_1/n |
|
atom x y z Biso |
|
S1 .8071 .0834 .0947 3.23 |
|
S2 .2101 .0189 .0645 2.94 |
|
S3 .1026 .2536 .0669 3.44 |
|
S4 .2137 .4591 .0089 3.49 |
|
S5 .3150 .5638 .1457 3.74 |
|
S6 .4932 .4513 .1510 3.97 |
|
S7 .4853 .2265 .2582 3.36 |
|
S8 .5109 -.0014 .1598 3.63 |
|
S9 .6958 -.0777 .1906 3.26 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sulfur |
| |
Debaerdemaeker T, Kutoglu A |
| |
Crystal Structure Communications 3 (1974) 611-613 |
|
Cyclooctadecasulfur, S18 (beta) |
|
Locality: synthetic |
|
Note: beta phase |
|
_database_code_amcsd 0012330 |
|
10.75 7.25 12.25 90 92.3 90 P2_1/n |
|
atom x y z Biso |
|
S1 .8071 .0834 .0947 3.23 |
|
S2 .2101 .0189 .0645 2.94 |
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S3 .1026 .2536 .0669 3.44 |
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S4 .2137 .4591 .0089 3.49 |
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S5 .3150 .5638 .1457 3.74 |
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S6 .4932 .4513 .1510 3.97 |
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S7 .4853 .2265 .2582 3.36 |
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S8 .5109 -.0014 .1598 3.63 |
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S9 .6958 -.0777 .1906 3.26 |
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Patronite |
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Allmann R, Baumann I, Kutoglu A, Rosch H, Hellner E |
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Naturwissenschaften 51 (1964) 263-264 |
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Die kristallstruktur des patronits V(S2)2 |
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Locality: Minasraga, Peru |
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_database_code_amcsd 0014691 |
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6.78 10.42 12.11 90 100.8 90 I2/c |
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atom x y z Biso |
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V .000 .001 .117 .7 |
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S1 .763 .098 .218 1.0 |
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S2 .763 .096 .234 1.1 |
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S3 .278 .050 .028 1.0 |
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S4 .053 .183 .004 1.0 |
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Pyrostilpnite |
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Kutoglu A |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1968 (1968) 145-160 |
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Die struktur des pyrostilpnits (feuerblende) Ag3SbS3 |
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Locality: St. Andreasberg, Harz Mountains, Germany |
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_database_code_amcsd 0014734 |
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6.84 15.84 6.24 90 117.15 90 P2_1/c |
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atom x y z Biso |
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Ag1 .0358 .3147 .2658 4.6 |
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Ag2 .4698 .2413 .2804 5.6 |
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Ag3 -.4038 .0934 .0528 4.3 |
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Sb .1972 .0522 .3749 2.9 |
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S1 .221 .057 -.010 3.5 |
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S2 -.459 .135 .592 3.7 |
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S3 -.049 .167 .325 4.1 |
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Sulfur |
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Schmidt V M, Wilhelm E, Debaerdemaeker T, Hellner E, Kutoglu A |
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Zeitschrift fur Anorganische und Allgemeine Chemie 405 (1974) 153-162 |
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Darstellung und kristallstruktur von cyclooktadekaschwefel, S18, und |
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cycloikosaschwefel, S20 |
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Locality: synthetic |
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Note: structure for S18 |
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_database_code_amcsd 0015780 |
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21.152 11.441 7.581 90 90 90 P2_12_12_1 |
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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) |
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S1 .5141 .3251 .7159 .00128 .00496 .01566 .00000 .00031 .00144 |
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S2 .5933 .2592 .5953 .00128 .00611 .01131 -.00031 .00015 -.00086 |
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S3 .6684 .3434 .7108 .00139 .00706 .01653 -.00082 .00015 .00028 |
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S4 .6944 .2473 .9290 .00167 .00649 .01609 .00072 -.00093 -.00115 |
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S5 .6408 .3067 .1376 .00184 .00553 .01566 .00010 .00031 .00028 |
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S6 .6868 .4495 .2425 .00167 .00630 .01522 .00062 -.00093 -.00086 |
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S7 .6631 .5881 .0835 .00139 .00553 .01305 -.00031 .00062 .00028 |
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S8 .5799 .6573 .1760 .00145 .00458 .01261 .00010 .00031 -.00057 |
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S9 .5097 .5519 .0768 .00134 .00764 .01044 -.00020 -.00031 .00115 |
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S10 .4867 .4399 .2794 .00145 .00477 .01653 .00020 .00031 .00172 |
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S11 .4055 .5060 .3892 .00162 .00706 .01087 -.00010 .00046 -.00115 |
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S12 .3321 .4203 .2673 .00139 .00668 .01305 -.00062 .00093 .00028 |
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S13 .3055 .5164 .0498 .00156 .00649 .01435 .00093 .00000 -.00057 |
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S14 .3603 .4591 .8423 .00178 .00515 .01348 -.00010 .00093 .00028 |
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S15 .3163 .3108 .7464 .00173 .00553 .01131 .00031 -.00124 -.00028 |
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S16 .3413 .1784 .9152 .00122 .00496 .01218 .00010 .00093 .00086 |
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S17 .4236 .1065 .8245 .00128 .00439 .01305 .00000 .00078 -.00086 |
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S18 .4945 .2121 .9192 .00134 .00802 .01044 -.00031 -.00062 .00115 |
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Sulfur |
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Schmidt V M, Wilhelm E, Debaerdemaeker T, Hellner E, Kutoglu A |
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Zeitschrift fur Anorganische und Allgemeine Chemie 405 (1974) 153-162 |
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Darstellung und kristallstruktur von cyclooktadekaschwefel, S18, und |
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cycloikosaschwefel, S20 |
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Locality: synthetic |
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Note: structure for S20 |
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_database_code_amcsd 0015781 |
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18.580 13.181 8.600 90 90 90 Pbcn |
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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) |
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S1 .0546 .5242 .7177 .00427 .00590 .04360 -.00102 .00344 .00110 |
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S2 .0973 .4002 .8211 .00296 .01050 .02670 -.00010 -.00078 -.00198 |
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S3 .0912 .2890 .6563 .00202 .00604 .04022 -.00040 .00078 -.00220 |
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S4 .1804 .3070 .5189 .00282 .01036 .02332 -.00040 .00031 -.00088 |
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S5 .2630 .2405 .6338 .00173 .00892 .02839 -.00153 -.00125 -.00132 |
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S6 .2599 .0888 .5834 .00166 .00992 .02569 -.00071 .00093 -.00176 |
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S7 .1946 .0217 .7422 .00224 .00863 .02095 -.00010 -.00125 .00088 |
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S8 .0914 .0299 .6560 .00144 .00518 .03143 -.00010 .00046 -.00022 |
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S9 .0716 .8937 .5511 .00195 .00748 .01960 .00030 -.00015 -.00066 |
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S10 .0543 .7921 .7257 .00195 .00532 .02670 .00081 .00046 .00110 |
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Pararealgar |
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Kutoglu A |
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Zeitschrift fur Anorganische und Allgemeine Chemie 419 (1976) 176-184 |
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Darstellung und kristallstruktur einer neuen isomeren form von As4S4 |
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Locality: synthetic |
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_database_code_amcsd 0015782 |
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11.193 9.994 7.153 90 92.8 90 P2_1/n |
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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) |
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As1 .500 .150 .195 .007341 .015318 .006465 .003065 -.003161 -.000385 |
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As2 .320 .351 .504 .007841 .017020 .004212 .000806 -.001440 -.001436 |
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As3 .260 .377 .040 .006741 .019223 .004310 .000917 -.002441 .000735 |
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As4 .417 .489 .258 .008261 .013716 .011216 -.001186 -.001721 -.000420 |
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S1 .415 .157 .475 .010401 .016770 .001469 -.001790 -.002504 .000700 |
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S2 .159 .335 .302 .007801 .016270 .006367 -.002461 -.002504 -.000700 |
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S3 .349 .182 -.016 .006001 .021276 .004408 .001790 -.003443 .003151 |
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S4 .572 .361 .203 .006801 .021526 .013224 -.002909 -.001565 .000700 |
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|
| Download AMC data (View Text File)
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|
| |
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