|
Penninite |
| |
Joswig W, Fuess H, Rothbauer R, Takeuchi Y, Mason S A |
 |
American Mineralogist 65 (1980) 349-352 |
|
A neutron diffraction study of a one-layer triclinic chlorite (penninite) |
|
_database_code_amcsd 0000779 |
|
5.3266 9.232 14.399 90. 97.16 90. C-1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mgt1 0 0 0 .800 0.0038 0.0051 0.0094 0.0015 0.0008 0.0006 |
|
Fet1 0 0 0 .100 0.0038 0.0051 0.0094 0.0015 0.0008 0.0006 |
|
Alt1 0 0 0 .100 0.0038 0.0051 0.0094 0.0015 0.0008 0.0006 |
|
Mgt2 .0007 .3336 -.00004 .800 0.0061 0.0052 0.0069 -.0002 0.0002 -.0003 |
|
Fet2 .0007 .3336 -.00004 .100 0.0061 0.0052 0.0069 -.0002 0.0002 -.0003 |
|
Alt2 .0007 .3336 -.00004 .100 0.0061 0.0052 0.0069 -.0002 0.0002 -.0003 |
|
Mgb1 .0004 .1667 .5 .875 0.0051 0.0041 0.0122 0.0001 0.0016 0.0009 |
|
Alb1 .0004 .1667 .5 .125 0.0051 0.0041 0.0122 0.0001 0.0016 0.0009 |
|
Mgb2 0 .5 .5 .750 0.0049 0.0051 0.0104 -.0001 0.0011 -.0004 |
|
Alb2 0 .5 .5 .25 0.0049 0.0051 0.0104 -.0001 0.0011 -.0004 |
|
Si1 .2310 .1672 .19170 .790 0.0042 0.0026 0.0073 0.0005 0.0020 0.0011 |
|
Al1 .2310 .1672 .19170 .210 0.0042 0.0026 0.0073 0.0005 0.0020 0.0011 |
|
Si2 .7314 .0007 .19170 .790 0.0044 0.0019 0.0072 -.0004 0.0012 -.0011 |
|
Al2 .7314 .0007 .19170 .210 0.0044 0.0019 0.0072 -.0004 0.0012 -.0011 |
|
O1 .1932 .1671 .07697 0.0053 0.0058 0.0064 -.0008 0.0006 -.0003 |
|
O2 .6922 .0002 .07689 0.0059 0.0061 0.0066 0.0001 0.0015 0.0003 |
|
O3 .2120 .3341 .23254 0.0209 0.0091 0.0119 0.0010 0.0040 -.0001 |
|
O4 .5114 .1003 .23259 0.0143 0.0169 0.0110 0.0038 0.0008 -.0014 |
|
O5 .0112 .0676 .23249 0.0135 0.0185 0.0107 -.0029 0.0013 0.0010 |
|
O6 .6914 .3334 .07300 .990 0.0073 0.0061 0.0064 0.0015 0.0011 0.0004 |
|
O7 .1465 -.0002 .43010 0.0164 0.0133 0.0075 0.0002 0.0009 0.0006 |
|
O8 .1417 .33460 .43010 0.0170 0.0142 0.0074 0.0000 0.0018 -.0006 |
|
O9 .6413 .16490 .43030 0.0104 0.0147 0.0090 0.0007 0.0001 -.0005 |
|
H1 .7139 .3339 .1399 .930 0.0360 0.0364 0.0046 0.0017 -.0002 -.0005 |
|
H2 .1193 .0054 .3632 0.0381 0.0384 0.0100 -.0014 0.0034 0.0002 |
|
H3 .1303 .3353 .3629 0.0430 0.0380 0.0115 0.0000 0.0010 -.0001 |
|
H4 .6143 .1594 .3635 0.0381 0.0383 0.0175 0.0041 0.0012 -.0011 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Harmotome |
 |
Stuckenschmidt E, Fuess H, Kvick A |
| |
European Journal of Mineralogy 2 (1990) 861-874 |
|
Investigation of the structure of harmotome by X-ray (293 K, 100 K) |
|
and neutron diffraction (15 K) |
|
Sample: 293 K |
|
_database_code_amcsd 0006409 |
|
9.8688 14.1295 8.7092 90 124.74 90 P2_1/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) |
|
Ba .8620 1/4 .1946 1.82 .0306 .0153 .0233 0 .0161 0 |
|
SiT1 .7363 .0235 .2848 .65 .75 .0079 .0119 .0086 .0012 .0039 -.0003 |
|
AlT1 .7363 .0235 .2848 .35 .75 .0079 .0119 .0086 .0012 .0039 -.0003 |
|
SiT2 .4211 .1410 .0148 .84 .70 .0077 .0075 .0113 .0009 .0049 -.0000 |
|
AlT2 .4211 .1410 .0148 .16 .70 .0077 .0075 .0113 .0009 .0049 -.0000 |
|
SiT3 .0578 .0086 .2901 .70 .84 .0095 .0132 .0091 .0000 .0061 .0009 |
|
AlT3 .0578 .0086 .2901 .30 .84 .0095 .0132 .0091 .0000 .0061 .0009 |
|
SiT4 .1187 .1391 .0341 .77 .92 .0126 .0095 .0129 -.0004 .0097 .0008 |
|
AlT4 .1187 .1391 .0341 .23 .92 .0126 .0095 .0129 -.0004 .0097 .0008 |
|
O1 .1002 .0928 .1927 2.80 .0373 .0413 .0278 -.0092 .0227 .0077 |
|
O2 .6485 .5746 .1674 1.67 .0240 .0197 .0196 .0054 .0107 .0064 |
|
O3 .6127 .1172 .1784 1.40 .0137 .0204 .0189 .0059 .0054 .0001 |
|
O4 .0060 .9083 .1738 1.89 .0244 .0263 .0211 -.0013 .0088 -.0090 |
|
O5 .9050 .0526 .2965 1.47 .0151 .0194 .0213 .0021 .0119 .0018 |
|
O6 .3111 .3692 .1001 2.04 .0187 .0330 .0257 -.0043 .0164 -.0043 |
|
O7 .7785 .4879 .4963 1.69 .0163 .0317 .0163 -.0036 .0099 -.0025 |
|
O8 .5845 3/4 .0524 1.91 .0347 .0111 .0268 0 .0207 0 |
|
O9 .0640 1/4 .0230 2.15 .0230 .0172 .0415 0 .0190 0 |
|
O10 .8041 3/4 .4924 4.50 .0605 .0747 .0356 0 .0167 0 |
|
O20 .1158 3/4 .4645 4.04 .0899 .0277 .0358 0 .0343 0 |
|
O30 .3010 .8627 .1271 4.69 .0613 .0749 .0420 -.0095 .0254 -.0225 |
|
O40 .512 1/4 .486 17.4 .211 .388 .0603 0 .0304 0 |
|
O50 .496 .562 .474 11.3 .0505 .314 .0656 .0459 .0334 .0850 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Harmotome |
|
Stuckenschmidt E, Fuess H, Kvick A |
| |
European Journal of Mineralogy 2 (1990) 861-874 |
|
Investigation of the structure of harmotome by X-ray (293 K, 100 K) |
|
and neutron diffraction (15 K) |
|
Sample: 100 K |
|
_database_code_amcsd 0006410 |
|
9.841 14.085 8.680 90 124.78 90 P2_1/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) |
|
Ba .8661 1/4 .1958 .98 .0160 .0076 .0137 0 .0089 0 |
|
SiT1 .7370 .0264 .2844 .65 .51 .0070 .0055 .0067 -.0003 .0028 -.0008 |
|
AlT1 .7370 .0264 .2844 .35 .51 .0070 .0055 .0067 -.0003 .0028 -.0008 |
|
SiT2 .4221 .1416 .0123 .84 .43 .0046 .0025 .0092 .0015 .0031 -.0005 |
|
AlT2 .4221 .1416 .0123 .16 .43 .0046 .0025 .0092 .0015 .0031 -.0005 |
|
SiT3 .0596 .0060 .2917 .70 .62 .0085 .0076 .0073 .0005 .0046 .0015 |
|
AlT3 .0596 .0060 .2917 .30 .62 .0085 .0076 .0073 .0005 .0046 .0015 |
|
SiT4 .1247 .1387 .0383 .77 .58 .0090 .0053 .0079 .0016 .0055 .0012 |
|
AlT4 .1247 .1387 .0383 .23 .58 .0090 .0053 .0079 .0016 .0055 .0012 |
|
O1 .1058 .0858 .1922 2.63 .0337 .0297 .0263 -.0078 .0201 .0053 |
|
O2 .6460 .5717 .1649 1.07 .0158 .0070 .0178 .0004 .0085 .0040 |
|
O3 .6159 .1223 .1753 .82 .0110 .0062 .0138 .0021 .0059 .0016 |
|
O4 .0015 .9054 .1751 1.38 .0168 .0190 .0165 .0007 .0065 -.0036 |
|
O5 .9091 .0532 .3005 .94 .0116 .0141 .0099 .0035 .0043 .0054 |
|
O6 .3183 .3689 .1038 1.42 .0149 .0213 .0178 -.0071 .0106 -.0051 |
|
O7 .7764 .4830 .4952 1.19 .0150 .0146 .0156 -.0021 .0099 -.0009 |
|
O8 .5956 3/4 .0660 1.09 .0177 .0017 .0221 0 .0131 0 |
|
O9 .0728 1/4 .0328 1.79 .0167 .0205 .0306 0 .0164 0 |
|
O10 .8033 3/4 .4971 2.78 .0336 .0438 .0282 0 .0103 0 |
|
O20 .1085 3/4 .4592 2.33 .0517 .0188 .0180 0 .0155 0 |
|
O30 .2971 .8633 .1275 3.73 .0570 .0513 .0335 -.0071 .0281 -.0139 |
|
O40 .5027 1/4 .4855 13.5 .221 .246 .0595 0 .010 0 |
|
O50 .4926 .565 .4661 6.5 .0389 .137 .0721 .0165 .0328 .047 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Harmotome |
|
Stuckenschmidt E, Fuess H, Kvick A |
| |
European Journal of Mineralogy 2 (1990) 861-874 |
|
Investigation of the structure of harmotome by X-ray (293 K, 100 K) |
|
and neutron diffraction (15 K) |
|
Sample: 15 K |
|
_database_code_amcsd 0006411 |
|
9.884 14.100 8.655 90 124.59 90 P2_1/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) |
|
Ba .8271 1/4 .1945 .69 .0095 .0070 .0098 0 .0041 0 |
|
SiT1 .7322 .0052 .2913 .63 .36 .0051 .0057 .0029 .0028 .0017 0.00 |
|
AlT1 .7322 .0052 .2913 .30 .36 .0051 .0057 .0029 .0028 .0017 0.00 |
|
SiT2 .4150 .1387 .0409 .72 .55 .0056 .0059 .0092 .0006 .0041 -.0007 |
|
AlT2 .4150 .1387 .0409 .25 .55 .0056 .0059 .0092 .0006 .0041 -.0007 |
|
SiT3 .0463 .0281 .2838 .61 .46 .0081 .0036 .0058 -.0035 .0034 -.0017 |
|
AlT3 .0463 .0281 .2838 .33 .46 .0081 .0036 .0058 -.0035 .0034 -.0017 |
|
SiT4 .0897 .1414 .0117 .71 .47 .0075 .0051 .0054 -.0008 .0055 .0014 |
|
AlT4 .0897 .1414 .0117 .23 .47 .0075 .0051 .0054 -.0008 .0055 .0014 |
|
O1 .0554 .1232 .1749 .99 .0155 .0103 .0117 -.0035 .0099 -.0025 |
|
O2 .6726 .5955 .1725 1.44 .0244 .0167 .0136 .0076 .0114 .0054 |
|
O3 .5867 .0854 .1945 1.86 .0206 .0257 .0243 .0137 .0096 .0062 |
|
O4 .0203 .9300 .1660 1.22 .0203 .0124 .0136 -.0036 .0111 -.0053 |
|
O5 .8904 .0526 .2993 .97 .0136 .0116 .0116 .0007 .0082 .0008 |
|
O6 .2877 .3704 .1073 1.42 .0120 .0241 .0176 -.0016 .0099 -.0050 |
|
O7 .7820 .5195 .5045 1.33 .0120 .0249 .0138 -.0007 .0069 -.0035 |
|
O8 .5366 3/4 .9614 1.41 .0165 .0108 .0263 0 .0158 0.00 |
|
O9 .0292 1/4 .9316 1.17 .0161 .0106 .0177 0 .0098 0 |
|
O10 .8463 3/4 .4555 1.91 .0406 .0165 .0151 0 .0027 0 |
|
H1 .2043 .1969 .6238 2.99 .0418 .0252 .0464 .0008 .0109 .0084 |
|
O20 .1928 3/4 .4942 2.38 .0304 .0458 .0142 0 .0030 0 |
|
H2 .2702 .7065 .5020 .39 6.07 .0069 .129 .0331 .055 .0330 .0166 |
|
H22 .1131 3/4 .3656 5.28 .0399 .140 .0207 0 .0056 0 |
|
O30 .3330 .6373 .1280 3.12 .0381 .0539 .0263 .0094 .0077 .0204 |
|
H3 .4538 .6242 .1546 .45 4.52 .0571 .0620 .0525 .0204 .0366 .0188 |
|
H33 .3792 .6402 .2429 .92 10.71 .108 .253 .0456 .0900 .0517 .0700 |
|
H333 .2753 .5925 .1496 .60 12.18 .179 .210 .074 -.123 -.019 .081 |
|
O40 .4165 .2035 .4928 .21 4.63 .0223 .129 .0241 .0346 .0170 .0043 |
|
H40 .4205 .1665 .3826 .66 11.99 .1516 .246 .0590 -.040 .059 -.031 |
|
H400 .3199 .2190 .4850 .21 4.39 .044 .067 .055 .015 .017 .001 |
|
O41 .5318 1/4 .4913 .18 3.94 .0141 .113 .0033 0 .0068 0 |
|
O50 .4681 .5514 .4607 .45 8.64 .0454 .241 .0421 .059 .0311 .031 |
|
H50 .4042 .5348 .4849 .43 8.15 .084 .148 .078 .004 .031 .076 |
|
H500 .4190 .0276 .5073 .42 9.61 .062 .236 .067 -.069 .038 -.075 |
|
O51 .4062 .6350 .4681 .17 3.44 .054 .046 .0313 -.005 .03 -.0005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni3 O8 V2 |
| |
Fuess H, Bertaut E, Pauthenet R, Durif A |
 |
Acta Crystallographica B26 (1970) 2036-2046 |
|
Structure aux Rayons X, Neutrons et Proprietes Magnetiques des |
|
Orthovanadates de Nickel et de Cobalt |
|
_cod_database_code 1007072 |
|
_database_code_amcsd 0009382 |
|
8.24 11.38 5.906 90 90 90 Acam |
|
atom x y z |
|
Ni1 0 0 0 |
|
Ni2 .25 .125 .25 |
|
V1 .125 .380 0 |
|
O1 .230 .235 0 |
|
O2 .255 -.01 0 |
|
O3 .003 .116 .282 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni3 O8 V2 |
| |
Fuess H, Bertaut E, Pauthenet R, Durif A |
|
Acta Crystallographica B26 (1970) 2036-2046 |
|
Structure aux Rayons X, Neutrons et Proprietes Magnetiques des |
|
Orthovanadates de Nickel et de Cobalt |
|
_cod_database_code 1007073 |
|
_database_code_amcsd 0009383 |
|
8.24 11.38 5.906 90 90 90 Acam |
|
atom x y z |
|
Ni1 0 0 0 |
|
Ni2 .25 .127 .25 |
|
V1 .125 .380 0 |
|
O1 .237 .244 0 |
|
O2 .243 -.003 0 |
|
O3 .003 .117 .272 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Co3 O8 V2 |
| |
Fuess H, Bertaut E, Pauthenet R, Durif A |
|
Acta Crystallographica B26 (1970) 2036-2046 |
|
Structure aux Rayons X, Neutrons et Proprietes Magnetiques des |
|
Orthovanadates de Nickel et de Cobalt |
|
_cod_database_code 1007074 |
|
_database_code_amcsd 0009384 |
|
8.30 11.50 6.030 90 90 90 Acam |
|
atom x y z |
|
Co1 0 0 0 |
|
Co2 .25 .131 .25 |
|
V1 .128 .379 0 |
|
O1 .255 .238 0 |
|
O2 .246 -.005 0 |
|
O3 .003 .107 .270 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Co3 O8 V2 |
| |
Fuess H, Bertaut E, Pauthenet R, Durif A |
|
Acta Crystallographica B26 (1970) 2036-2046 |
|
Structure aux Rayons X, Neutrons et Proprietes Magnetiques des |
|
Orthovanadates de Nickel et de Cobalt |
|
_cod_database_code 1007075 |
|
_database_code_amcsd 0009385 |
|
8.30 11.50 6.030 90 90 90 Acam |
|
atom x y z |
|
Co1 0 0 0 |
|
Co2 .25 .143 .25 |
|
V1 .128 .379 0 |
|
O1 .25 .25 0 |
|
O2 .248 -.005 0 |
|
O3 .010 .114 .282 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fluocerite-(La) |
|
Cheetham A K, Fender B E F, Fuess H, Wright A F |
|
Acta Crystallographica B32 (1976) 94-97 |
|
A powder neutron diffraction study of lanthanum and cerium trifluorides |
|
Locality: synthetic |
|
Note: cell parameters taken from Zalkin et al. Inorg. Chem 5 (1966) 1466-1468 |
|
_database_code_amcsd 0009547 |
|
7.185 7.185 7.351 90 90 120 P-3c1 |
|
atom x y z Biso |
|
La .6609 0 .25 .24 |
|
F1 .3667 .0540 .0824 .70 |
|
F2 1/3 2/3 .1855 .70 |
|
F3 0 0 .25 .70 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fluocerite-(Ce) |
| |
Cheetham A K, Fender B E F, Fuess H, Wright A F |
|
Acta Crystallographica B32 (1976) 94-97 |
|
A powder neutron diffraction study of lanthanum and cerium trifluorides |
|
Locality: synthetic |
|
_database_code_amcsd 0009548 |
|
7.131 7.131 7.286 90 90 120 P-3c1 |
|
atom x y z Biso |
|
Ce .6607 0 .25 .29 |
|
F1 .3659 .0540 .0824 1.17 |
|
F2 1/3 2/3 .1871 1.01 |
|
F3 0 0 .25 1.60 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
H12 Mg O9 S2 |
| |
Elerman Y, Fuess H, Joswig W |
|
Acta Crystallographica B38 (1982) 1799-1801 |
|
Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S2 O3 |
|
(H2 O)6. A Neutron Diffraction Study |
|
_cod_database_code 1100073 |
|
_database_code_amcsd 0018248 |
|
9.405 14.449 6.866 90 90 90 Pnma |
|
atom x y z |
|
Mg1 0 0 0 |
|
S1 .0424 .25 .4400 |
|
S2 .2174 .25 .6082 |
|
O1 -.0416 .1662 .4776 |
|
O2 .0908 .25 .2384 |
|
O3 -.1535 .0816 .1488 |
|
O4 .1263 .1148 -.0309 |
|
O5 -.0975 .0272 -.2612 |
|
H1 .8797 .1088 .2650 |
|
H2 .8096 .1315 .0679 |
|
H3 .1200 .1618 .0671 |
|
H4 .1533 .1453 .8566 |
|
H5 .9214 .0771 .6542 |
|
H6 .8206 .9938 .6948 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
H12 Mg O9 S2 |
| |
Elerman Y, Fuess H, Joswig W |
|
Acta Crystallographica B38 (1982) 1799-1801 |
|
Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S2 O3 |
|
(H2 O)6. A Neutron Diffraction Study |
|
_cod_database_code 1100074 |
|
_database_code_amcsd 0018249 |
|
9.304 14.447 6.847 90 90 90 Pnma |
|
atom x y z |
|
Mg1 0 0 0 |
|
S1 .040 .25 .4380 |
|
S2 .2178 .25 .6141 |
|
O1 -.0431 .1660 .4773 |
|
O2 .0914 .25 .2348 |
|
O3 -.1546 .0815 .1477 |
|
O4 .1277 .1137 -.0312 |
|
O5 -.0982 .0261 -.2598 |
|
H1 .8794 .1111 .2693 |
|
H2 .8102 .1324 .0656 |
|
H3 .1195 .1618 .0696 |
|
H4 .1534 .1465 .8520 |
|
H5 .9201 .0778 .6506 |
|
H6 .8167 .9936 .6982 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Struvite |
|
Ferraris G, Fuess H, Joswig W |
|
Acta Crystallographica B42 (1986) 253-258 |
|
Neutron diffraction study of MgNH4PO4*6H2O (struvite) |
|
and survey of water molecules donating short hydrogen bonds |
|
_database_code_amcsd 0009807 |
|
6.955 6.142 11.218 90 90 90 Pmn2_1 |
|
atom x y z Biso |
|
Mg 0 .3766 .3741 1.28 |
|
N 0 .3657 .7351 2.60 |
|
HN1 0 .2186 .7832 3.30 |
|
HN2 0 .3311 .6473 6.16 |
|
HN3 .1148 .4557 .7535 5.13 |
|
P 0 -.0069 .0019 1.09 |
|
O1 0 -.0236 -.1351 1.67 |
|
O2 0 -.2382 .0558 1.70 |
|
O3 .1823 .1139 .0436 1.48 |
|
OW1 0 .6829 .2878 2.66 |
|
OW2 0 .0768 .4664 3.01 |
|
OW3 .2179 .2618 .2643 1.92 |
|
OW4 .2115 .4852 .4874 2.40 |
|
H11 0 .7192 .2017 2.81 |
|
H12 0 .8174 .3299 4.04 |
|
H21 .1157 .0070 .4999 2.51 |
|
H31 .1989 .2007 .1824 2.46 |
|
H32 .3169 .1702 .3020 2.62 |
|
H41 .3200 .3904 .5120 2.63 |
|
H42 .2511 .6354 .5027 2.68 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
H12 Mg O9 S |
| |
Bats J, Fuess H, Elerman Y |
|
Acta Crystallographica B42 (1986) 552-557 |
|
Deformation density in magnesium sulfite hexahydrate. |
|
_cod_database_code 1100081 |
|
_database_code_amcsd 0018256 |
|
5.911 5.911 5.911 96.25 96.25 96.25 R3 |
|
atom x y z |
|
Mg1 0 0 0 |
|
S1 -.50281 -.50281 -.50281 |
|
O1 -.25489 -.48273 -.55929 |
|
O2 -.14488 -.32975 .04913 |
|
O3 .1232 .31789 -.07641 |
|
H1 -.1911 -.3680 .1976 |
|
H2 -.2743 -.4036 -.0663 |
|
H3 .0588 .4550 -.0246 |
|
H4 .2683 .3659 -.1398 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H12 Mg O9 S |
| |
Bats J, Fuess H, Elerman Y |
|
Acta Crystallographica B42 (1986) 552-557 |
|
Deformation density in magnesium sulfite hexahydrate. |
|
_cod_database_code 1100082 |
|
_database_code_amcsd 0018257 |
|
5.911 5.911 5.911 96.25 96.25 96.25 R3 |
|
atom x y z |
|
Mg1 0 0 0 |
|
S1 -.50313 -.50313 -.50313 |
|
O1 -.25462 -.48274 -.55935 |
|
O2 -.14493 -.32984 .04902 |
|
O3 .12289 .31765 -.07661 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
H12 Mg O9 S |
| |
Bats J, Fuess H, Elerman Y |
|
Acta Crystallographica B42 (1986) 552-557 |
|
Deformation density in magnesium sulfite hexahydrate. |
|
_cod_database_code 1100083 |
|
_database_code_amcsd 0018258 |
|
5.911 5.911 5.911 96.25 96.25 96.25 R3 |
|
atom x y z |
|
Mg1 0 0 0 |
|
S1 -.50312 -.50312 -.50312 |
|
O1 -.25463 -.48277 -.55934 |
|
O2 -.14468 -.32982 .04906 |
|
O3 .12283 .31762 -.07655 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H12 Mg O9 S2 |
| |
Elerman Y, Bats J, Fuess H |
|
Acta Crystallographica C39 (1983) 515-518 |
|
Deformation Density in Complex Anions. IV. Magnesium Thiosulfate |
|
Hexahydrate, Mg S2 O3 * 6H2 O |
|
_cod_database_code 1100078 |
|
_database_code_amcsd 0018253 |
|
9.324 14.461 6.862 90 90 90 Pnma |
|
atom x y z |
|
Mg1 0 0 0 |
|
S1 .04096 .25 .43957 |
|
S2 .21649 .25 .61198 |
|
O1 -.04314 .16614 .47737 |
|
O2 .09119 .25 .23547 |
|
O3 -.15483 .08144 .14763 |
|
O4 .12792 .11398 -.03015 |
|
O5 -.09866 .02623 -.25960 |
|
H1 .87919 .11058 .26887 |
|
H2 .80934 .13264 .06707 |
|
H3 .11983 .16151 .07098 |
|
H4 .15472 .14679 .85137 |
|
H5 .91993 .07736 .65198 |
|
H6 .81742 .99294 .69599 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H12 Mg O9 S2 |
| |
Elerman Y, Bats J, Fuess H |
|
Acta Crystallographica C39 (1983) 515-518 |
|
Deformation Density in Complex Anions. IV. Magnesium Thiosulfate |
|
Hexahydrate, Mg S2 O3 * 6H2 O |
|
_cod_database_code 1100079 |
|
_database_code_amcsd 0018254 |
|
9.324 14.461 6.862 90 90 90 Pnma |
|
atom x y z |
|
Mg1 0 0 0 |
|
S1 .04105 .25 .43971 |
|
S2 .21639 .25 .61200 |
|
O1 -.04325 .16579 .47767 |
|
O2 .09132 .25 .23491 |
|
O3 -.15484 .08130 .14755 |
|
O4 .12791 .11387 -.03032 |
|
O5 -.09855 .02614 -.25936 |
|
H1 .8770 .1047 .2512 |
|
H2 .8129 .1231 .0793 |
|
H3 .1278 .1542 .0629 |
|
H4 .1521 .1442 .8618 |
|
H5 .9166 .0680 .6646 |
|
H6 .8352 .9986 .7076 |
|
|
| Download AMC data (View Text File)
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|
| |
|
YBa2Cu2.94O6.82 |
| |
Brodt K, Fuess H, Paulus E F, Assmus W, Kowalewski J |
|
Acta Crystallographica C46 (1990) 354-358 |
|
Untwinned single crystals of the high-temperature superconductor |
|
YBa2Cu3O7-x |
|
_database_code_amcsd 0010104 |
|
3.836 3.883 11.686 90 90 90 Pmmm |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Y1 .5 .5 .5 .0053 .0060 .0049 .0051 0 0 0 |
|
Ba1 .5 .5 .18434 .0082 .0100 .0069 .0076 0 0 0 |
|
Cu1 .00 .00 .0000 .941 .0073 .0097 .0077 .0045 0 0 0 |
|
Cu2 .00 .00 .35588 .0060 .0052 .0043 .0083 0 0 0 |
|
O1 .00 .00 .1580 .921 .0106 .014 .011 .007 0 0 0 |
|
O2 .5 .00 .3786 .0073 .006 .006 .010 0 0 0 |
|
O3 .00 .5 .3786 .0070 .007 .004 .010 0 0 0 |
|
O4 .00 .5 .0000 .83 .019 .032 .011 .013 0 0 0 |
|
O5 .5 .00 .0000 .15 .018 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Arsenopyrite |
|
Fuess H, Kratz T, Topel-Schadt J, Miehe G |
|
Zeitschrift fur Kristallographie 179 (1987) 335-346 |
|
Crystal structure refinement and electron microscopy of arsenopyrite |
|
Locality: Hakansboda, Sweden |
|
_database_code_amcsd 0010966 |
|
6.5456 9.451 5.6492 90 90 89.84 C2_1/d |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe .2769 .0042 .0035 .87 .0126 .0060 .0047 .0006 .0001 -.0007 |
|
Co .2769 .0042 .0035 .13 .0126 .0060 .0047 .0006 .0001 -.0007 |
|
As1 -.0067 .1425 .1286 .69 .0057 .0070 .0038 .0010 -.0001 -.0004 |
|
S1 -.0067 .1425 .1286 .31 .0057 .0070 .0038 .0010 -.0001 -.0004 |
|
S2 .5081 .1638 .1309 .78 .0057 .0081 .0041 .0008 .0002 .0007 |
|
As2 .5081 .1638 .1309 .22 .0057 .0081 .0041 .0008 .0002 .0007 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Arsenopyrite |
|
Fuess H, Kratz T, Topel-Schadt J, Miehe G |
|
Zeitschrift fur Kristallographie 179 (1987) 335-346 |
|
Crystal structure refinement and electron microscopy of arsenopyrite |
|
Locality: Hakansboda, Sweden |
|
Note: structure was transformed to this setting from C2_1/d |
|
_database_code_amcsd 0010967 |
|
5.741 5.649 5.756 90 110.588 90 P2_1/c |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe .2727 -.0035 .2811 .87 .00987 .0047 .01105 -.00048 .00657 .00032 |
|
Co .2727 -.0035 .2811 .13 .00987 .0047 .01105 -.00048 .00657 .00032 |
|
As1 -.1492 -.1286 .1358 .69 .00517 .0038 .00708 -.00015 .00158 .00031 |
|
S1 -.1492 -.1286 .1358 .31 .00517 .0038 .00708 -.00015 .00158 .00031 |
|
S2 .3443 -.1309 .6719 .78 .00571 .0041 .00725 .00023 .00123 -.00056 |
|
As2 .3443 -.1309 .6719 .22 .00571 .0041 .00725 .00023 .00123 -.00056 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
IMA2008-067 |
| |
Koennecke M, Miehe G, Fuess H |
|
Zeitschrift fur Kristallographie 201 (1992) 147-155 |
|
Static disorder of dodecasil 3C. A single-crystal study with synchrotron radiation |
|
Note: T = 523 K, conventional anisotropic refinement |
|
Locality: Synthetic |
|
_database_code_amcsd 0011021 |
|
19.369 19.369 19.369 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .06750 .0675 .37010 .0331 .0331 .0323 .0029 -.0036 -.0036 |
|
Si2 .21641 .21641 .21641 .0274 .0274 .0274 -.0009 -.0009 -.0009 |
|
Si3 .125 .125 .125 .0250 .0250 .0250 0 0 0 |
|
O1 0 .3434 -.3434 .044 .101 .101 -.021 -.021 -.016 |
|
O2 .2004 .2004 .2936 .117 .117 .036 -.003 .023 .023 |
|
O3 .3763 .125 .125 .074 .059 .059 0 0 -.027 |
|
O4 .1702 .1702 .1702 .127 .127 .127 -.052 -.052 -.052 |
|
|
| Download AMC data (View Text File)
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|
| |
|
IMA2008-067 |
| |
Koennecke M, Miehe G, Fuess H |
|
Zeitschrift fur Kristallographie 201 (1992) 147-155 |
|
Static disorder of dodecasil 3C. A single-crystal study with synchrotron radiation |
|
Note: T = 523 K, split position refinement |
|
Locality: Synthetic |
|
_database_code_amcsd 0011022 |
|
19.369 19.369 19.369 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .06742 .06742 .37000 .0313 .0313 .0322 .0026 -.0031 -.0031 |
|
Si2 .21637 .21637 .21637 .0276 .0276 .0276 -.0004 -.0004 -.0004 |
|
Si3 .125 .125 .125 .0241 .0241 .0241 0 0 0 |
|
O1 0 .3433 -.3433 .055 .113 .113 -.025 -.025 -.018 |
|
O2 .1887 .1887 .2889 .5 .082 .082 .029 -.029 .012 .012 |
|
O3 .2074 .2059 .2966 .25 .116 .107 .063 -.039 .000 .033 |
|
O4 .125 .125 .3791 .5 .105 .105 .061 -.032 0 0 |
|
O5 .125 .125 .3688 .5 .043 .043 .107 -.023 0 0 |
|
O6 .1728 .1838 .1549 .167 .095 .054 .032 -.047 -.026 .015 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Dodecasil 3C |
| |
Koennecke M, Miehe G, Fuess H |
|
Zeitschrift fur Kristallographie 201 (1992) 147-155 |
|
Static disorder of dodecasil 3C. A single-crystal study with synchrotron radiation |
|
Note: T = 523 K, conventional anisotropic refinement |
|
Locality: Synthetic |
|
_database_code_amcsd 0011023 |
|
19.369 19.369 19.369 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .06750 .0675 .37010 .0331 .0331 .0323 .0029 -.0036 -.0036 |
|
Si2 .21641 .21641 .21641 .0274 .0274 .0274 -.0009 -.0009 -.0009 |
|
Si3 .125 .125 .125 .0250 .0250 .0250 0 0 0 |
|
O1 0 .3434 -.3434 .044 .101 .101 -.021 -.021 -.016 |
|
O2 .2004 .2004 .2936 .117 .117 .036 -.003 .023 .023 |
|
O3 .3763 .125 .125 .074 .059 .059 0 0 -.027 |
|
O4 .1702 .1702 .1702 .127 .127 .127 -.052 -.052 -.052 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dodecasil 3C |
| |
Koennecke M, Miehe G, Fuess H |
|
Zeitschrift fur Kristallographie 201 (1992) 147-155 |
|
Static disorder of dodecasil 3C. A single-crystal study with synchrotron radiation |
|
Note: T = 523 K, split position refinement |
|
Locality: Synthetic |
|
_database_code_amcsd 0011024 |
|
19.369 19.369 19.369 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .06742 .06742 .37000 .0313 .0313 .0322 .0026 -.0031 -.0031 |
|
Si2 .21637 .21637 .21637 .0276 .0276 .0276 -.0004 -.0004 -.0004 |
|
Si3 .125 .125 .125 .0241 .0241 .0241 0 0 0 |
|
O1 0 .3433 -.3433 .055 .113 .113 -.025 -.025 -.018 |
|
O2 .1887 .1887 .2889 .5 .082 .082 .029 -.029 .012 .012 |
|
O3 .2074 .2059 .2966 .25 .116 .107 .063 -.039 .000 .033 |
|
O4 .125 .125 .3791 .5 .105 .105 .061 -.032 0 0 |
|
O5 .125 .125 .3688 .5 .043 .043 .107 -.023 0 0 |
|
O6 .1728 .1838 .1549 .167 .095 .054 .032 -.047 -.026 .015 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
NaMgPO4 |
| |
Alkemper J, Fuess H |
|
Zeitschrift fur Kristallographie 213 (1998) 282-287 |
|
The crystal structures of NaMgPO4, Na2CaMg(PO4)2 and Na18Ca13Mg5(PO4)18: |
|
new examples for glaserite related structures |
|
_database_code_amcsd 0011077 |
|
8.828 6.821 15.250 90 90 90 P2_12_12_1 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Nal .1427 .2941 .5938 .008 .012 .009 -.001 .000 -.002 |
|
Na2 .1494 .2196 .2617 .012 .017 .007 -.001 -.001 .000 |
|
Na3 .1484 .2324 -.0715 .011 .020 .009 .003 .000 .002 |
|
Mgl .4867 .4529 .2604 .007 .006 .006 .000 -.002 -.002 |
|
Mg2 .4804 .0415 .5960 .008 .011 .008 -.002 -.003 .002 |
|
Mg3 .4959 .0247 .9218 .006 .013 .006 -.002 -.002 .003 |
|
P1 .3204 .2184 .0992 .002 .005 .003 -.001 -.001 .000 |
|
P2 .3200 .2755 .7646 .003 .005 .002 .000 .000 .000 |
|
P3 .3163 .2559 .4332 .003 .010 .003 .000 .000 .002 |
|
O1 .3845 .3964 .1476 .012 .005 .005 -.002 -.003 .000 |
|
O2 .3559 .4435 .4835 .008 .011 .008 -.002 -.003 -.002 |
|
O3 .3839 .4581 .8093 .011 .009 .007 -.004 -.004 -.003 |
|
O4 .1439 .2294 .1016 .003 .013 .007 .002 .001 .001 |
|
O5 .3805 .2157 .0049 .006 .014 .005 .001 .001 -.002 |
|
O6 .1439 .2861 .7665 .002 .005 .009 .000 -.001 .000 |
|
O7 .3782 .2581 .3388 .007 .017 .004 .000 .002 .001 |
|
O8 .1404 .2347 .4334 .003 .012 .007 .003 .001 .002 |
|
O9 .3677 .0939 .8160 .011 .010 .010 .003 -.004 .002 |
|
O10 .3666 .0327 .1490 .011 .005 .013 -.001 -.006 .001 |
|
O11 .3860 .0817 .4810 .008 .013 .009 .001 -.003 .004 |
|
O12 .3812 .2688 .6693 .006 .013 .006 .001 .002 -.002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brianite |
|
Alkemper J, Fuess H |
|
Zeitschrift fur Kristallographie 213 (1998) 282-287 |
|
The crystal structures of NaMgPO4, Na2CaMg(PO4)2 and Na18Ca13Mg5(PO4)18: |
|
new examples for glaserite related structures |
|
Locality: synthetic |
|
Note: known as the alpha polymorph of Na2CaMg(PO4)2 |
|
_database_code_amcsd 0011078 |
|
9.120 5.198 13.370 90 90.78 90 P2_1/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Nal .5812 .2786 .3986 .016 .013 .012 -.001 -.001 -.002 |
|
Na2 .0835 .7774 .4101 .015 .013 .009 .001 -.001 -.002 |
|
Cal .2373 .3149 .2494 .024 .010 .007 .001 .000 .000 |
|
Mg1 .2526 .2542 .5018 .006 .007 .004 .000 .000 .001 |
|
P1 .4137 .7727 .3695 .005 .005 .004 .000 -.001 .000 |
|
P2 .9185 .2707 .3654 .006 .005 .003 .000 .000 -.001 |
|
O11 .4024 .6723 .2633 .025 .019 .008 .002 -.002 -.007 |
|
O12 .9236 .1951 .2558 .027 .015 .004 .003 .000 -.003 |
|
O21 .3348 .0341 .3811 .015 .007 .008 .003 .002 .000 |
|
O22 .8319 .5215 .3812 .013 .008 .008 .004 .003 .000 |
|
O31 .0758 .3052 .4068 .008 .015 .014 -.001 -.005 .004 |
|
O32 .5752 .8028 .4014 .008 .015 .015 -.001 -.006 .004 |
|
O41 .3410 .5746 .4386 .015 .010 .017 -.003 .004 .006 |
|
O42 .8455 .0505 .4242 .014 .009 .013 -.003 .002 .004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na2CaMg(PO4)2 |
| |
Alkemper J, Fuess H |
|
Zeitschrift fur Kristallographie 213 (1998) 282-287 |
|
The crystal structures of NaMgPO4, Na2CaMg(PO4)2 and Na18Ca13Mg5(PO4)18: |
|
new examples for glaserite related structures |
|
Locality: synthetic |
|
Note: known as the beta polymorph of Na2CaMg(PO4)2 |
|
_database_code_amcsd 0011079 |
|
5.309 5.309 7.237 90 90 120 P-3m1 |
|
atom x y z Biso |
|
Na 1/3 2/3 .766 1.0 |
|
Ca 0 0 .5 1.0 |
|
Mg 0 0 0 0.8 |
|
P 1/3 2/3 .249 0.4 |
|
O1 1/3 2/3 .029 1.0 |
|
O2 .176 -.176 .31 1.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na18Ca13Mg5(PO4)18 |
| |
Alkemper J, Fuess H |
|
Zeitschrift fur Kristallographie 213 (1998) 282-287 |
|
The crystal structures of NaMgPO4, Na2CaMg(PO4)2 and Na18Ca13Mg5(PO4)18: |
|
new examples for glaserite related structures |
|
_database_code_amcsd 0011080 |
|
15.811 15.811 21.499 90 90 120 R-3m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 0 0 0 .063 .063 .007 .032 0 0 |
|
Ca2 .3091 0 0 .019 .023 .017 .012 .004 .009 |
|
Na3 .3192 0 .5 .75 .019 .027 .021 .014 .007 .015 |
|
Ca3 .3192 0 .5 .25 .019 .027 .021 .014 .007 .015 |
|
Na4 .2157 -.2157 .2654 .4 .019 .019 .014 .004 -.002 .002 |
|
Ca4 .2157 -.2157 .2654 .6 .019 .019 .014 .004 -.002 .002 |
|
Na5 .1073 -.1073 .1052 .027 .027 .020 .014 .002 -.002 |
|
Na6 .2163 -.2163 -.1193 .85 .043 .043 .056 .027 .003 -.003 |
|
Ca6 .2211 -.2211 -.0462 .15 .032 .032 .070 .016 -.002 .002 |
|
Mgl 0 0 .3605 .012 .012 .012 .006 0 0 |
|
Mg2 0 0 .5 .010 .010 .008 .005 0 0 |
|
Mg3 0 0 .1609 .011 .011 .015 .006 0 0 |
|
P1 .2217 -.2217 .0991 .009 .009 .013 .006 .000 .000 |
|
O1 .2779 -.2779 .1019 .023 .023 .015 .019 -.001 .001 |
|
O2 .1983 -.1983 .1640 .029 .029 .021 .018 .005 -.005 |
|
O3 .2877 .4117 .0667 .022 .021 .029 .015 .002 -.005 |
|
P2 .1110 -.1110 -.0724 .012 .012 .017 .005 .002 -.002 |
|
O4 .1205 -.1205 .0026 .034 .034 .019 .013 -.004 .004 |
|
O5 .0564 -.0564 -.0862 .025 .025 .036 .016 -.003 .003 |
|
O6 .2682 .2138 .1002 .039 .016 .037 .011 -.016 -.010 |
|
P3 .4329 -.4329 -.0709 .014 .014 .012 .006 .001 -.001 |
|
O7 .3972 -.3972 -.0157 .040 .040 .018 .031 .003 -.003 |
|
O8 .4034 -.4034 -.1301 .165 .165 .015 .133 -.001 .001 |
|
O9A .5849 .5308 .0474 .3 .076 .018 .026 .021 .027 .005 |
|
O9B .6224 .5450 .0760 .7 .050 .015 .044 .014 .024 .001 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cu Nb2 O6 |
| |
Norwig J, Weitzel H, Paulus H, Lautenschlaeger G, Rodriguez-Carvajal J, Fuess H |
| |
Journal of Solid State Chemistry 115 (1995) 476-483 |
|
Structural relations in mixed oxides Cux Zn1-x Nb2 O6 |
|
_cod_database_code 1006088 |
|
_database_code_amcsd 0013852 |
|
14.097 5.613 5.123 90 90 90 Pbcn |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cu1 0 .3297 .25 .0072 .0062 .0085 0 .0021 0 |
|
Nb1 .1598 .1825 .7805 .0059 .0061 .0045 .0000 -.0003 .0001 |
|
O1 .0922 .1024 .1006 .0083 .0074 .0056 .0012 .0004 .0007 |
|
O2 .4161 .0955 .1459 .0099 .0088 .0101 .0024 -.0004 .0000 |
|
O3 .7589 .1282 .0474 .0078 .0083 .0062 .0023 .0007 .0008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Cu0.36 Nb2 O6 Zn0.64 |
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Norwig J, Weitzel H, Paulus H, Lautenschlaeger G, Rodriguez-Carvajal J, Fuess H |
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Journal of Solid State Chemistry 115 (1995) 476-483 |
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Structural relations in mixed oxides Cux Zn1-x Nb2 O6 |
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_cod_database_code 1006089 |
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_database_code_amcsd 0013853 |
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14.187 5.730 5.031 90 90 90 Pbcn |
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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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Cu1 0 .3272 .25 .36 .0065 .0083 .0075 0 -.0002 0 |
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Zn1 0 .3272 .25 .64 .0065 .0083 .0075 0 -.0002 0 |
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Nb1 .3396 .3180 .2444 .0048 .0042 .0053 .0001 .0003 .0001 |
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O1 .0962 .1047 .0673 .0068 .0061 .0064 .0015 .0012 .0002 |
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O2 .2443 .1222 .4144 .0071 .0060 .006 -.0009 .0010 .0009 |
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O3 .4198 .1188 .0866 .0086 .0064 .0091 .0020 .0016 -.0015 |
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| Download AMC data (View Text File)
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Cu Nb2 O6 |
| |
Norwig J, Weitzel H, Paulus H, Lautenschlaeger G, Rodriguez-Carvajal J, Fuess H |
| |
Journal of Solid State Chemistry 115 (1995) 476-483 |
|
Structural relations in mixed oxides Cux Zn1-x Nb2 O6 |
|
_cod_database_code 1006090 |
|
_database_code_amcsd 0013854 |
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5.0064 14.1733 5.7615 90 91.672 90 P2_1/c |
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atom x y z |
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Cu1 .2502 .0002 .3420 |
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Nb1 .7370 .1607 .2037 |
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Nb2 .2353 .1615 .8466 |
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O1 .0627 .0965 .1378 |
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O2 .5737 .0781 .4009 |
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O3 .4037 .2451 .1448 |
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O4 .9002 .2448 .9086 |
|
O5 .5560 .0969 .9229 |
|
O6 .0643 .0799 .6519 |
|
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| Download AMC data (View Text File)
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Cu0.85 Nb2 O6 Zn0.15 |
| |
Norwig J, Weitzel H, Paulus H, Lautenschlaeger G, Rodriguez-Carvajal J, Fuess H |
| |
Journal of Solid State Chemistry 115 (1995) 476-483 |
|
Structural relations in mixed oxides Cux Zn1-x Nb2 O6 |
|
_cod_database_code 1006091 |
|
_database_code_amcsd 0013855 |
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5.0070 14.1706 5.7547 90 91.451 90 P2_1/c |
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atom x y z occ |
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Cu1 .2518 .0011 .3383 .85 |
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Zn1 .2518 .0011 .3383 .15 |
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Nb1 .7371 .1599 .2014 |
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Nb2 .2336 .1623 .8411 |
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O1 .0621 .0963 .1321 |
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O2 .5759 .0784 .3991 |
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O3 .4049 .2448 .1430 |
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O4 .9008 .2448 .9040 |
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O5 .5560 .0974 .9212 |
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O6 .0643 .0795 .6489 |
|
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| Download AMC data (View Text File)
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Babingtonite |
|
Tagai T, Joswig W, Fuess H |
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Mineralogical Journal 15 (1990) 8-18 |
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Neutron diffraction study of babingtonite at 80 K |
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Note: T = 80 K |
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Locality: Yakuki mine, Japan |
|
_database_code_amcsd 0018508 |
|
7.497 12.225 6.710 86.18 93.90 112.27 P-1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca(l) .1604 .9423 .8577 .00126 .00057 .0008 .00031 .00012 -.00015 |
|
Ca(2) .2824 .5201 .6956 .00059 .00080 .0008 .00030 .00019 .00014 |
|
Fe(l) .0502 .6440 .9392 .79 .00112 .00114 .00124 .00042 .00010 -.00007 |
|
Mn(l) .0502 .6440 .9392 .17 .00112 .00114 .00124 .00042 .00010 -.00007 |
|
Mg(l) .0502 .6440 .9392 .04 .00112 .00114 .00124 .00042 .00010 -.00007 |
|
Fe(2) .1887 .2353 .8158 .93 .00059 .00054 .00048 .00022 .00007 .00003 |
|
Al(2) .1887 .2353 .8158 .07 .00059 .00054 .00048 .00022 .00007 .00003 |
|
Si(1) .7651 .0532 .6590 .00075 .00044 .0005 .00026 -.0001 .0001 |
|
Si(2) .8528 .3133 .5754 .00066 .00039 .0003 .00024 -.0001 -.0001 |
|
Si(3) .6389 .4551 .7904 .00059 .00044 .0003 .00018 .0000 -.0000 |
|
Si(4) .7260 .7134 .6902 .00067 .00037 .0004 .00021 .0001 .0001 |
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Si(5) .5085 .8356 .8940 .00035 .00042 .0006 .00009 .0001 -.0001 |
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H .2123 .0956 .5229 .0038 .0015 .0019 .0013 .0005 .0001 |
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O(1) .7891 .9874 .4664 .00191 .00077 .0005 .00061 .00003 -.00021 |
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O(2) .9507 .0803 .8155 .00056 .00078 .00039 .00019 -.00015 -.00001 |
|
O(3) .7375 .1711 .5638 .00109 .00046 .0009 .00035 -.00028 -.00000 |
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O(4) .0216 .3382 .7535 .00061 .00074 .00047 .00027 -.00017 -.00014 |
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O(5) .0703 .6203 .6339 .00091 .00086 .00050 .00050 .00033 .00027 |
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O(6) .6931 .3707 .6273 .00066 .00068 .00061 .00044 .00005 -.00007 |
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O(7) .4152 .3844 .8419 .00054 .00054 .00067 .00023 .00026 .00023 |
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O(8) .7968 .4753 .9736 .00069 .00075 .0006 .00046 -.00008 -.00015 |
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O(9) .6430 .5686 .6621 .00064 .00037 .0009 .00013 -.00023 -.00015 |
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O(10) .8828 .7553 .8751 .00056 .00068 .00044 .00021 .00001 -.00011 |
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O(11) .1996 .2208 .5219 .00128 .00067 .00040 .00036 .00037 .00018 |
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O(12) .5327 .7369 .7492 .00072 .00068 .00051 .00037 .00008 -.00018 |
|
O(13) .2886 .7989 .9435 .00061 .00068 .0011 .00021 .00028 -.00010 |
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O(14) .3365 .1424 .9183 .00095 .00065 .00053 .00039 -.00037 -.00024 |
|
O(15) .5736 .9675 .7741 .00087 .00051 .00098 .00030 .00020 .00029 |
|
|
| Download AMC data (View Text File)
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|
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|
Ce0.15 Cu Nd1.85 O4 |
| |
Paulus E, Yehia I, Fuess H, Rodriguez J, Vogt T, Stroebel J, Klauda M, Saemann-Ischenko G |
| |
Solid State Communications 73 (1990) 791-795 |
|
Crystal structure refinement of Nd2-xCexCuO4 (x=.05-.30) by x-ray |
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(295K) and neutron (1.5K) powder diffraction |
|
_cod_database_code 1006013 |
|
_database_code_amcsd 0015468 |
|
3.94224 3.94224 12.0603 90 90 90 I4/mmm |
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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) |
|
Nd1 0 0 .3527 .925 .0045 .0045 .0001 0 0 0 |
|
Ce1 0 0 .3527 .075 .0045 .0045 .0001 0 0 0 |
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Cu1 0 0 0 .0059 .0059 .001 0 0 0 |
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O1 0 .5 0 .0081 .0086 .0013 0 0 0 |
|
O2 0 .5 .25 .0078 .0078 .001 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ce0.05 Cu Nd1.95 O4 |
| |
Paulus E, Yehia I, Fuess H, Rodriguez J, Vogt T, Stroebel J, Klauda M, Saemann-Ischenko G |
| |
Solid State Communications 73 (1990) 791-795 |
|
Crystal structure refinement of Nd2-xCexCuO4 (x=.05-.30) by x-ray |
|
(295K) and neutron (1.5K) powder diffraction |
|
_cod_database_code 1006014 |
|
_database_code_amcsd 0015469 |
|
3.94056 3.94056 12.1130 90 90 90 I4/mmm |
|
atom x y z occ |
|
Nd1 0 0 .3519 .975 |
|
Ce1 0 0 .3519 .025 |
|
Cu1 0 0 0 |
|
O1 0 .5 0 |
|
O2 0 .5 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ce0.05 Cu Nd1.95 O4 |
| |
Paulus E, Yehia I, Fuess H, Rodriguez J, Vogt T, Stroebel J, Klauda M, Saemann-Ischenko G |
| |
Solid State Communications 73 (1990) 791-795 |
|
Crystal structure refinement of Nd2-xCexCuO4 (x=.05-.30) by x-ray |
|
(295K) and neutron (1.5K) powder diffraction |
|
_cod_database_code 1006015 |
|
_database_code_amcsd 0015470 |
|
3.9435 3.9435 12.1272 90 90 90 I4/mmm |
|
atom x y z occ |
|
Nd1 0 0 .3522 .975 |
|
Ce1 0 0 .3522 .025 |
|
Cu1 0 0 0 |
|
O1 0 .5 0 |
|
O2 0 .5 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ce0.1 Cu Nd1.9 O4 |
| |
Paulus E, Yehia I, Fuess H, Rodriguez J, Vogt T, Stroebel J, Klauda M, Saemann-Ischenko G |
| |
Solid State Communications 73 (1990) 791-795 |
|
Crystal structure refinement of Nd2-xCexCuO4 (x=.05-.30) by x-ray |
|
(295K) and neutron (1.5K) powder diffraction |
|
_cod_database_code 1006016 |
|
_database_code_amcsd 0015471 |
|
3.94070 3.94070 12.0945 90 90 90 I4/mmm |
|
atom x y z occ |
|
Nd1 0 0 .3523 .95 |
|
Ce1 0 0 .3523 .05 |
|
Cu1 0 0 0 |
|
O1 0 .5 0 |
|
O2 0 .5 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ce0.1 Cu Nd1.9 O4 |
| |
Paulus E, Yehia I, Fuess H, Rodriguez J, Vogt T, Stroebel J, Klauda M, Saemann-Ischenko G |
| |
Solid State Communications 73 (1990) 791-795 |
|
Crystal structure refinement of Nd2-xCexCuO4 (x=.05-.30) by x-ray |
|
(295K) and neutron (1.5K) powder diffraction |
|
_cod_database_code 1006017 |
|
_database_code_amcsd 0015472 |
|
3.9435 3.9435 12.1048 90 90 90 I4/mmm |
|
atom x y z occ |
|
Nd1 0 0 .3528 .95 |
|
Ce1 0 0 .3528 .05 |
|
Cu1 0 0 0 |
|
O1 0 .5 0 |
|
O2 0 .5 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ce0.15 Cu Nd1.85 O4 |
| |
Paulus E, Yehia I, Fuess H, Rodriguez J, Vogt T, Stroebel J, Klauda M, Saemann-Ischenko G |
| |
Solid State Communications 73 (1990) 791-795 |
|
Crystal structure refinement of Nd2-xCexCuO4 (x=.05-.30) by x-ray |
|
(295K) and neutron (1.5K) powder diffraction |
|
_cod_database_code 1006018 |
|
_database_code_amcsd 0015473 |
|
3.9457 3.9457 12.0764 90 90 90 I4/mmm |
|
atom x y z occ |
|
Nd1 0 0 .3537 .95 |
|
Ce1 0 0 .3537 .05 |
|
Cu1 0 0 0 |
|
O1 0 .5 0 |
|
O2 0 .5 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ce0.2 Cu Nd1.8 O4 |
| |
Paulus E, Yehia I, Fuess H, Rodriguez J, Vogt T, Stroebel J, Klauda M, Saemann-Ischenko G |
| |
Solid State Communications 73 (1990) 791-795 |
|
Crystal structure refinement of Nd2-xCexCuO4 (x=.05-.30) by x-ray |
|
(295K) and neutron (1.5K) powder diffraction |
|
_cod_database_code 1006019 |
|
_database_code_amcsd 0015474 |
|
3.94295 3.94295 12.030 90 90 90 I4/mmm |
|
atom x y z occ |
|
Nd1 0 0 .3531 .9 |
|
Ce1 0 0 .3531 .1 |
|
Cu1 0 0 0 |
|
O1 0 .5 0 |
|
O2 0 .5 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ce0.2 Cu Nd1.8 O4 |
| |
Paulus E, Yehia I, Fuess H, Rodriguez J, Vogt T, Stroebel J, Klauda M, Saemann-Ischenko G |
| |
Solid State Communications 73 (1990) 791-795 |
|
Crystal structure refinement of Nd2-xCexCuO4 (x=.05-.30) by x-ray |
|
(295K) and neutron (1.5K) powder diffraction |
|
_cod_database_code 1006020 |
|
_database_code_amcsd 0015475 |
|
3.9481 3.9481 12.0524 90 90 90 I4/mmm |
|
atom x y z occ |
|
Nd1 0 0 .3544 .9 |
|
Ce1 0 0 .3544 .1 |
|
Cu1 0 0 0 |
|
O1 0 .5 0 |
|
O2 0 .5 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ce0.3 Cu Nd1.7 O4 |
| |
Paulus E, Yehia I, Fuess H, Rodriguez J, Vogt T, Stroebel J, Klauda M, Saemann-Ischenko G |
| |
Solid State Communications 73 (1990) 791-795 |
|
Crystal structure refinement of Nd2-xCexCuO4 (x=.05-.30) by x-ray |
|
(295K) and neutron (1.5K) powder diffraction |
|
_cod_database_code 1006021 |
|
_database_code_amcsd 0015476 |
|
3.94288 3.94288 12.0288 90 90 90 I4/mmm |
|
atom x y z occ |
|
Nd1 0 0 .3531 .85 |
|
Ce1 0 0 .3531 .15 |
|
Cu1 0 0 0 |
|
O1 0 .5 0 |
|
O2 0 .5 .25 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ce0.3 Cu Nd1.7 O4 |
| |
Paulus E, Yehia I, Fuess H, Rodriguez J, Vogt T, Stroebel J, Klauda M, Saemann-Ischenko G |
| |
Solid State Communications 73 (1990) 791-795 |
|
Crystal structure refinement of Nd2-xCexCuO4 (x=.05-.30) by x-ray |
|
(295K) and neutron (1.5K) powder diffraction |
|
_cod_database_code 1006022 |
|
_database_code_amcsd 0015477 |
|
3.94616 3.94616 12.0441 90 90 90 I4/mmm |
|
atom x y z occ |
|
Nd1 0 0 .3544 .85 |
|
Ce1 0 0 .3544 .15 |
|
Cu1 0 0 0 |
|
O1 0 .5 0 |
|
O2 0 .5 .25 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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