|
Leucite |
 |
Palmer D C, Dove M T, Ibberson R M, Powell B M |
 |
American Mineralogist 82 (1997) 16-29 |
|
Structural behavior, crystal chemistry and phase transitions in substituted |
|
leucites: High-resolution neutron powder diffraction studies |
|
Sample: Natural, Expt. no. 3003, T = 298 K, KAlSi2O6 |
|
_database_code_amcsd 0001851 |
|
13.05476 13.05476 13.75182 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K .3659 .3637 .1169 .004371 .002963 .010549 -.000733 .000042 -.000794 |
|
Si1 .0574 .3969 .1665 2/3 .000851 .000103 .000939 -.000073 .000613 -.000125 |
|
Si2 .1675 .6116 .1287 2/3 .000352 .001232 .000106 -.000220 -.000306 .000585 |
|
Si3 .3930 .6420 .0862 2/3 .000235 .000880 .000912 -.000264 -.000195 -.001058 |
|
Al1 .0574 .3969 .1665 1/3 .000851 .000103 .000939 -.000073 .000613 -.000125 |
|
Al2 .1675 .6116 .1287 1/3 .000352 .001232 .000106 -.000220 -.000306 .000585 |
|
Al3 .3930 .6420 .0862 1/3 .000235 .000880 .000912 -.000264 -.000195 -.001058 |
|
O1 .1324 .3141 .1099 .003711 .001863 .004217 .000865 .000487 -.000822 |
|
O2 .0908 .5112 .1308 .003198 .002640 .002128 -.000733 -.000084 .000097 |
|
O3 .1461 .6808 .2278 .002714 .001878 .001229 -.000205 .000668 -.000181 |
|
O4 .1331 .6851 .0348 .002156 .003315 .001679 .000337 -.000056 .000780 |
|
O5 .2889 .5756 .1204 .000997 .001672 .003001 .000044 .000529 -.000056 |
|
O6 .4836 .6172 .1673 .001188 .001966 .001348 -.000073 -.000265 .000376 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Palmer D C, Dove M T, Ibberson R M, Powell B M |
|
American Mineralogist 82 (1997) 16-29 |
|
Structural behavior, crystal chemistry and phase transitions in substituted |
|
leucites: High-resolution neutron powder diffraction studies |
|
Sample: Expt. no. 2830, T = 298 K, RbAlSi2O6 |
|
_database_code_amcsd 0001852 |
|
13.29180 13.29180 13.74118 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Rb .3654 .3636 .1221 .004882 .003736 .006527 -.000311 -.000370 -.000424 |
|
Si1 .0643 .3926 .1656 2/3 .004429 .002986 .004859 .000665 .000739 -.000739 |
|
Si2 .1684 .6060 .1283 2/3 .004740 .002759 .004277 -.001245 .000110 .000274 |
|
Si3 .3911 .6447 .0864 2/3 .003750 .002519 .002396 -.000311 .000616 .000068 |
|
Al1 .0643 .3926 .1656 1/3 .004429 .002986 .004859 .000665 .000739 -.000739 |
|
Al2 .1684 .6060 .1283 1/3 .004740 .002759 .004277 -.001245 .000110 .000274 |
|
Al3 .3911 .6447 .0864 1/3 .003750 .002519 .002396 -.000311 .000616 .000068 |
|
O1 .1324 .3054 .1099 .003736 .003778 .002489 .000750 -.000068 .000411 |
|
O2 .1039 .5015 .1265 .002519 .002858 .004051 .000071 .000520 .000287 |
|
O3 .1398 .6729 .2260 .002307 .003495 .002807 .000028 -.000246 .000671 |
|
O4 .1317 .6761 .0338 .001656 .001316 .002608 -.000552 .000014 -.000356 |
|
O5 .2899 .5808 .1237 .000580 .000722 .001072 -.000283 .000548 .000329 |
|
O6 .4822 .6174 .1638 .000934 .001075 .000821 .000127 .000014 -.001013 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Palmer D C, Dove M T, Ibberson R M, Powell B M |
|
American Mineralogist 82 (1997) 16-29 |
|
Structural behavior, crystal chemistry and phase transitions in substituted |
|
leucites: High-resolution neutron powder diffraction studies |
|
Sample: Expt. no. 2828, T = 298 K, CsAlSi2O6 |
|
_database_code_amcsd 0001853 |
|
13.6524 13.6524 13.7216 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Biso |
|
Cs .3701 .3698 .1238 2.63 |
|
Si1 .0801 .3832 .1625 2/3 .72 |
|
Si2 .1667 .5958 .1234 2/3 .43 |
|
Si3 .3852 .6555 .0850 2/3 1.29 |
|
Al1 .0801 .3832 .1625 1/3 .72 |
|
Al2 .1667 .5958 .1234 1/3 .43 |
|
Al3 .3852 .6555 .0850 1/3 1.29 |
|
O1 .1347 .2883 .1084 2.02 |
|
O2 .1289 .4814 .1160 2.39 |
|
O3 .1183 .6502 .2204 2.24 |
|
O4 .1274 .6577 .0300 2.57 |
|
O5 .2874 .5923 .1293 2.32 |
|
O6 .4764 .6160 .1540 2.51 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Palmer D C, Dove M T, Ibberson R M, Powell B M |
|
American Mineralogist 82 (1997) 16-29 |
|
Structural behavior, crystal chemistry and phase transitions in substituted |
|
leucites: High-resolution neutron powder diffraction studies |
|
Sample: Expt. no. 3757, T = 298 K, KFeSi2O6 |
|
_database_code_amcsd 0001854 |
|
13.20357 13.20357 13.95446 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K .3650 .3624 .1162 .90 .012146 .002940 .013711 .000100 -.005889 -.004410 |
|
Si1 .0579 .3964 .1665 2/3 .000516 .002280 .004018 .000000 -.000597 -.001221 |
|
Si2 .1673 .6123 .1265 2/3 .001993 .003972 .000347 -.000832 -.000950 .000136 |
|
Si3 .3905 .6444 .0843 2/3 .002696 .002854 .000783 -.000789 .000190 -.000611 |
|
O1 .1310 .3155 .1087 .010124 .004718 .010797 -.001534 .001981 .000299 |
|
O2 .0862 .5128 .1329 .004560 .008891 .006869 -.000803 -.001628 .000054 |
|
O3 .1463 .6828 .2274 .005994 .004618 .005020 .001477 .002877 .000760 |
|
O4 .1282 .6843 .0364 .004173 .008661 .003184 .000746 .001411 .001167 |
|
O5 .2892 .5729 .1234 .005621 .003513 .005675 -.000832 .001058 -.002090 |
|
O6 .4813 .6183 .1684 .002567 .005005 .006162 .002251 -.000787 -.000692 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = 25 C after annealing at 150 C for 1 month |
|
_database_code_amcsd 0004226 |
|
10.1075 10.1075 10.1075 90 90 90 Fm3m |
|
atom x y z occ Uiso |
|
NiO .5 .5 .5 .57 .0053 |
|
FeO .5 .5 .5 .43 .0053 |
|
FeT .1274 .1274 .1274 .54 .0053 |
|
NiT .1274 .1274 .1274 .46 .0053 |
|
S1 .25 .25 .25 .0038 |
|
S2 .2590 0 0 .0038 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = 225 C |
|
_database_code_amcsd 0004227 |
|
10.2045 10.2045 10.2045 90 90 90 Fm3m |
|
atom x y z occ Uiso |
|
NiO .5 .5 .5 .50 .0110 |
|
FeO .5 .5 .5 .50 .0110 |
|
FeT .1280 .1280 .1280 .53 .0110 |
|
NiT .1280 .1280 .1280 .47 .0110 |
|
S1 .25 .25 .25 .0053 |
|
S2 .2624 0 0 .0053 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = 300 C |
|
_database_code_amcsd 0004228 |
|
10.2349 10.2349 10.2349 90 90 90 Fm3m |
|
atom x y z occ Uiso |
|
NiO .5 .5 .5 .50 .0161 |
|
FeO .5 .5 .5 .50 .0161 |
|
FeT .1276 .1276 .1276 .54 .0161 |
|
NiT .1276 .1276 .1276 .46 .0161 |
|
S1 .25 .25 .25 .0099 |
|
S2 .2600 0 0 .0099 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = 25 C, annealed at 150 C for t = 2 months after high-T expirement |
|
_database_code_amcsd 0004229 |
|
10.1296 10.1296 10.1296 90 90 90 Fm3m |
|
atom x y z occ Uiso |
|
NiO .5 .5 .5 .52 .0095 |
|
FeO .5 .5 .5 .48 .0095 |
|
FeT .1273 .1273 .1273 .52 .0095 |
|
NiT .1273 .1273 .1273 .48 .0095 |
|
S1 .25 .25 .25 .0081 |
|
S2 .2601 0 0 .0081 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Violarite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = 25 C |
|
_database_code_amcsd 0004230 |
|
9.4424 9.4424 9.4424 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
NiT .125 .125 .125 .97 .0005 |
|
FeT .125 .125 .125 .03 .0005 |
|
NiO .5 .5 .5 .54 .0005 |
|
FeO .5 .5 .5 .46 .0005 |
|
S .2578 .2578 .2578 .0043 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Violarite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = 75 C |
|
_database_code_amcsd 0004231 |
|
9.4452 9.4452 9.4452 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
NiT .125 .125 .125 .97 .0006 |
|
FeT .125 .125 .125 .03 .0006 |
|
NiO .5 .5 .5 .50 .0006 |
|
FeO .5 .5 .5 .50 .0006 |
|
S .2572 .2572 .2572 .0035 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Violarite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = 150 C |
|
_database_code_amcsd 0004232 |
|
9.4612 9.4612 9.4612 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
NiT .125 .125 .125 .98 .0001 |
|
FeT .125 .125 .125 .02 .0001 |
|
NiO .5 .5 .5 .59 .0001 |
|
FeO .5 .5 .5 .41 .0001 |
|
S .2583 .2583 .2583 .0025 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Violarite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = 225 C |
|
_database_code_amcsd 0004233 |
|
9.4709 9.4709 9.4709 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
NiT .125 .125 .125 .97 .0032 |
|
FeT .125 .125 .125 .03 .0032 |
|
NiO .5 .5 .5 .52 .0032 |
|
FeO .5 .5 .5 .48 .0032 |
|
S .2573 .2573 .2573 .0033 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Violarite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = 300 C |
|
_database_code_amcsd 0004234 |
|
9.4847 9.4847 9.4847 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
NiT .125 .125 .125 .99 .0045 |
|
FeT .125 .125 .125 .01 .0045 |
|
NiO .5 .5 .5 .59 .0045 |
|
FeO .5 .5 .5 .41 .0045 |
|
S .2586 .2586 .2586 .0101 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Violarite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = 25 C |
|
_database_code_amcsd 0004235 |
|
9.4498 9.4498 9.4498 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
NiT .125 .125 .125 .93 .0067 |
|
FeT .125 .125 .125 .07 .0067 |
|
FeO .5 .5 .5 .53 .0067 |
|
NiO .5 .5 .5 .47 .0067 |
|
S .2581 .2581 .2581 .0043 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Violarite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = -73 C |
|
_database_code_amcsd 0004236 |
|
9.4318 9.4318 9.4318 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
NiT .125 .125 .125 .93 .0011 |
|
FeT .125 .125 .125 .07 .0011 |
|
FeO .5 .5 .5 .56 .0011 |
|
NiO .5 .5 .5 .44 .0011 |
|
S .2573 .2573 .2573 .0015 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Violarite |
|
Tenailleau C, Etschmann B, Ibberson R M, Pring A |
| |
American Mineralogist 91 (2006) 1442-1447 |
|
A neutron powder diffraction study of Fe and Ni distributions in synthetic |
|
pentlandite and violarite using 60Ni isotope |
|
Locality: synthetic |
|
Sample: T = -173 C |
|
_database_code_amcsd 0004237 |
|
9.4211 9.4211 9.4211 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
NiT .125 .125 .125 .92 .0003 |
|
FeT .125 .125 .125 .08 .0003 |
|
FeO .5 .5 .5 .56 .0003 |
|
NiO .5 .5 .5 .44 .0003 |
|
S .2582 .2582 .2582 .0016 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Aluminoceladonite |
| |
Pavese A, Ferraris G, Prencipe M, Ibberson R |
| |
European Journal of Mineralogy 9 (1997) 1183-1190 |
|
Cation site ordering in phengite 3T from the Dora-Maira |
|
massif (western Alps): a variable-temperature neutron |
|
powder diffraction study |
|
Note: at T = 293 K |
|
Locality: Dora-Maira massif, western Alps |
|
_database_code_amcsd 0006704 |
|
5.21379 5.21379 29.7382 90 90 120 P3_112 |
|
atom x y z occ Uiso |
|
K .129 .258 1/6 .034 |
|
AlM2 .772 .886 0 .019 |
|
AlM3 .438 .219 0 .36 .033 |
|
MgM3 .438 .219 0 .64 .033 |
|
SiT1 .785 .577 .0894 .786 .021 |
|
AlT1 .785 .577 .0894 .214 .021 |
|
SiT2 .466 .920 .0910 .021 |
|
O1 .756 .569 .0353 .021 |
|
O2 .491 .934 .0368 .025 |
|
O3 .661 .781 .1123 .037 |
|
O4 .123 .712 .1073 .024 |
|
O5 .613 .252 .1140 .021 |
|
O6 .120 .197 .0357 .028 |
|
H .147 .387 .0379 .077 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Pavese A, Ferraris G, Prencipe M, Ibberson R |
| |
European Journal of Mineralogy 9 (1997) 1183-1190 |
|
Cation site ordering in phengite 3T from the Dora-Maira |
|
massif (western Alps): a variable-temperature neutron |
|
powder diffraction study |
|
Note: at T = 893 K |
|
Locality: Dora-Maira massif, western Alps |
|
_database_code_amcsd 0006705 |
|
5.23169 5.23169 30.1227 90 90 120 P3_112 |
|
atom x y z occ Uiso |
|
K .127 .253 1/6 .063 |
|
AlM2 .455 .227 0 .95 .012 |
|
MgM2 .455 .227 0 .05 .012 |
|
AlM3 .780 .890 0 .47 .044 |
|
MgM3 .780 .890 0 .53 .044 |
|
SiT1 .791 .583 .0922 .786 .016 |
|
AlT1 .791 .583 .0922 .214 .016 |
|
SiT2 .472 .923 .0868 .027 |
|
O1 .750 .565 .0342 .030 |
|
O2 .492 .929 .0378 .025 |
|
O3 .638 .763 .1115 .028 |
|
O4 .126 .734 .1064 .048 |
|
O5 .602 .240 .1129 .067 |
|
O6 .124 .199 .0351 .040 |
|
H .147 .387 .0379 .089 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Pavese A, Ferraris G, Pischedda V, Ibberson R |
| |
European Journal of Mineralogy 11 (1999) 309-320 |
|
Tetrahedral order in phengite 2M_1 upon heating, from powder |
|
neutron diffraction, and thermodynamic consequences |
|
Sample: T = 293 K |
|
Note: O5 z-coordinate altered. |
|
_database_code_amcsd 0006768 |
|
5.21397 9.0521 19.9968 90 95.736 90 C2/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .0932 1/4 .94 .022 |
|
Na 0 .0932 1/4 .03 .022 |
|
AlM2 .2471 .0827 .0007 .835 .0252 |
|
MgM2 .2471 .0827 .0007 .02 .0252 |
|
FeM2 .2471 .0827 .0007 .17 .0252 |
|
SiT1 .4649 .9299 .1351 .79 .018 |
|
AlT1 .4649 .9299 .1351 .21 .018 |
|
SiT2 .4543 .2581 .1366 .83 .015 |
|
AlT2 .4543 .2581 .1366 .17 .015 |
|
O1 .4310 .0931 .1680 .0257 |
|
O2 .2415 .8180 .1599 .0358 |
|
O3 .2406 .3623 .1692 .031 |
|
O4 .4578 .9426 .0530 .026 |
|
O5 .3917 .2519 .0540 .0169 |
|
O6 .4604 .5645 .0511 .94 .026 |
|
F6 .4604 .5645 .0511 .06 .026 |
|
H .360 .652 .0569 .94 .079 .056 .083 .012 -.008 .000 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Pavese A, Ferraris G, Pischedda V, Ibberson R |
| |
European Journal of Mineralogy 11 (1999) 309-320 |
|
Tetrahedral order in phengite 2M_1 upon heating, from powder |
|
neutron diffraction, and thermodynamic consequences |
|
Sample: T = 873 K |
|
_database_code_amcsd 0006769 |
|
5.23899 9.1048 20.2440 90 95.684 90 C2/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .088 1/4 .94 .049 |
|
Na 0 .088 1/4 .03 .049 |
|
AlM2 .2495 .0811 .0020 .835 .0333 |
|
MgM2 .2495 .0811 .0020 .02 .0333 |
|
FeM2 .2495 .0811 .0020 .17 .0333 |
|
SiT1 .4643 .9277 .1336 .62 .025 |
|
AlT1 .4643 .9277 .1336 .38 .025 |
|
SiT2 .4501 .2615 .1350 .015 |
|
O1 .4516 .0952 .1676 .046 |
|
O2 .2317 .8228 .1586 .054 |
|
O3 .2326 .3534 .1688 .039 |
|
O4 .4644 .9421 .0537 .043 |
|
O5 .3943 .2530 .0546 .029 |
|
O6 .4573 .5642 .0485 .94 .047 |
|
F6 .4573 .5642 .0485 .06 .047 |
|
H .366 .6464 .0650 .94 .19 .054 .23 .011 .03 .046 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Beta-sulphur |
| |
David W I F, Ibberson R M, Cox S F J, Wood P T |
 |
Acta Crystallographica B62 (2006) 953-959 |
|
Order-disorder transition in monoclinic sulfur: a precise structural study by |
|
high-resolution neutron powder diffraction |
|
_database_code_amcsd 0009945 |
|
10.8125 10.7232 10.6883 90 95.7460 90 P2_1 |
|
atom x y z occ Uiso |
|
S1 .2264 .52670 .0364 .0226 |
|
S2 .1438 .3547 .0130 .0226 |
|
S3 .2479 .2515 -.0996 .0226 |
|
S4 .3606 .1372 .0156 .0226 |
|
S5 .5328 .2190 .0399 .0226 |
|
S6 .5468 .3083 .2103 .0226 |
|
S7 .5114 .4937 .1760 .0226 |
|
S8 .3304 .5260 .2080 .0226 |
|
S9 -.2398 -.5318 -.0218 .0226 |
|
S10 -.1601 -.3591 .0047 .0226 |
|
S11 -.2700 -.2574 .1125 .0226 |
|
S12 -.3799 -.1442 -.0065 .0226 |
|
S13 -.5508 -.2279 -.0378 .0226 |
|
S14 -.5572 -.3173 -.2081 .0226 |
|
S15 -.5206 -.5025 -.1724 .0226 |
|
S16 -.3370 -.5324 -.1966 .0226 |
|
S17A .1768 -.1126 .0837 .941 .0267 |
|
S17B -.1768 .1126 -.0837 .059 .0267 |
|
S18A .0479 -.0748 .2069 .941 .0267 |
|
S18B -.0479 .0748 -.2069 .059 .0267 |
|
S19A .0042 .1109 .1896 .941 .0267 |
|
S19B -.0042 -.1109 -.1896 .059 .0267 |
|
S20A -.1601 .1243 .0766 .941 .0267 |
|
S20B .1601 -.1243 -.0766 .059 .0267 |
|
S21A -.1175 .1691 -.1006 .941 .0267 |
|
S21B .1175 -.1691 .1006 .059 .0267 |
|
S22A -.1242 .0074 -.2037 .941 .0267 |
|
S22B .1242 -.0074 .2037 .059 .0267 |
|
S23A .0550 -.0545 -.2068 .941 .0267 |
|
S23B -.0550 .0545 .2068 .059 .0267 |
|
S24A .0840 -.1918 -.0733 .941 .0267 |
|
S24B -.0840 .1918 .0733 .059 .0267 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Beta-sulfur |
| |
David W I F, Ibberson R M, Cox S F J, Wood P T |
|
Acta Crystallographica B62 (2006) 953-959 |
|
Order-disorder transition in monoclinic sulfur: a precise structural study by |
|
high-resolution neutron powder diffraction |
|
_database_code_amcsd 0009946 |
|
10.8125 10.7232 10.6883 90 95.7460 90 P2_1 |
|
atom x y z occ Uiso |
|
S1 .2264 .52670 .0364 .0226 |
|
S2 .1438 .3547 .0130 .0226 |
|
S3 .2479 .2515 -.0996 .0226 |
|
S4 .3606 .1372 .0156 .0226 |
|
S5 .5328 .2190 .0399 .0226 |
|
S6 .5468 .3083 .2103 .0226 |
|
S7 .5114 .4937 .1760 .0226 |
|
S8 .3304 .5260 .2080 .0226 |
|
S9 -.2398 -.5318 -.0218 .0226 |
|
S10 -.1601 -.3591 .0047 .0226 |
|
S11 -.2700 -.2574 .1125 .0226 |
|
S12 -.3799 -.1442 -.0065 .0226 |
|
S13 -.5508 -.2279 -.0378 .0226 |
|
S14 -.5572 -.3173 -.2081 .0226 |
|
S15 -.5206 -.5025 -.1724 .0226 |
|
S16 -.3370 -.5324 -.1966 .0226 |
|
S17A .1768 -.1126 .0837 .941 .0267 |
|
S17B -.1768 .1126 -.0837 .059 .0267 |
|
S18A .0479 -.0748 .2069 .941 .0267 |
|
S18B -.0479 .0748 -.2069 .059 .0267 |
|
S19A .0042 .1109 .1896 .941 .0267 |
|
S19B -.0042 -.1109 -.1896 .059 .0267 |
|
S20A -.1601 .1243 .0766 .941 .0267 |
|
S20B .1601 -.1243 -.0766 .059 .0267 |
|
S21A -.1175 .1691 -.1006 .941 .0267 |
|
S21B .1175 -.1691 .1006 .059 .0267 |
|
S22A -.1242 .0074 -.2037 .941 .0267 |
|
S22B .1242 -.0074 .2037 .059 .0267 |
|
S23A .0550 -.0545 -.2068 .941 .0267 |
|
S23B -.0550 .0545 .2068 .059 .0267 |
|
S24A .0840 -.1918 -.0733 .941 .0267 |
|
S24B -.0840 .1918 .0733 .059 .0267 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Bi4O7 |
| |
Dinnebier R E, Ibberson R M, Ehrenberg H, Jansen M |
| |
Journal of Solid State Chemistry 163 (2002) 332-339 |
|
The crystal structures of the binary valence compound Bi3BiO7 and isotypic |
|
Bi3SbO7 as determined by high resolution X-ray and neutron powder diffraction |
|
_database_code_amcsd 0014020 |
|
6.7253 6.9950 7.7961 72.566 88.842 76.925 P-1 |
|
atom x y z Uiso |
|
Bi1+3 .7293 .4850 .6253 .013 |
|
Bi2+3 .2615 .4930 -.1213 .010 |
|
Bi3+5 0 0 0 .007 |
|
Bi4+3 .4848 .0042 .2569 .013 |
|
Bi5+5 0 0 .5 .010 |
|
O1 .108 .684 .040 .013 |
|
O2 .891 .321 .364 .010 |
|
O3 .105 -.087 .274 .008 |
|
O4 .525 .657 .372 .000 |
|
O5 .287 .070 .521 .017 |
|
O6 .285 .040 -.057 .014 |
|
O7 .472 .365 .195 .008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Bi3SbO7 |
| |
Dinnebier R E, Ibberson R M, Ehrenberg H, Jansen M |
| |
Journal of Solid State Chemistry 163 (2002) 332-339 |
|
The crystal structures of the binary valence compound Bi3BiO7 and isotypic |
|
Bi3SbO7 as determined by high resolution X-ray and neutron powder diffraction |
|
_database_code_amcsd 0014021 |
|
6.6044 7.0146 7.6048 73.388 89.225 76.190 P-1 |
|
atom x y z Uiso |
|
Bi1 .7397 .4612 .6320 .014 |
|
Bi2 .2618 .4980 -.1240 .013 |
|
Sb3 0 0 0 .001 |
|
Bi4 .4899 .0075 .2543 .013 |
|
Sb5 0 0 .5 .014 |
|
O1 .120 .704 .036 .014 |
|
O2 .887 .295 .382 .007 |
|
O3 .089 -.065 .269 .008 |
|
O4 .527 .661 .365 .000 |
|
O5 .271 .052 .524 .014 |
|
O6 .274 .047 -.058 .011 |
|
O7 .469 .374 .187 .009 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Buckmisterfullerene |
| |
David W I F, Ibberson R M, Matthewman J C, Prassides K, Dennis T J S, Hare J P |
|
Krote H W, Taylor R, Walton D R M |
| |
Nature 353 (1991) 147-149 |
|
Crystal structure and bonding of ordered C60 |
|
Locality: synthetic |
|
Sample: at T = 5 K |
|
Note: phase: carbon C60 |
|
_database_code_amcsd 0014679 |
|
14.04078 14.04078 14.04078 90 90 90 Pa3 |
|
atom x y z Biso |
|
C11 .2294 -.0325 .1010 .3 |
|
C12 .2467 -.0540 .0061 .3 |
|
C21 .2081 .0646 .1289 .3 |
|
C22 .2066 -.1401 -.0360 .3 |
|
C23 .1710 -.0963 .1590 .3 |
|
C34 .2236 .1122 -.0371 .3 |
|
C24 .2439 .0192 -.0636 .3 |
|
C31 .2053 .1349 .0616 .3 |
|
C32 .1503 -.2017 .0202 .3 |
|
C33 .1323 -.1793 .1186 .3 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
