American Mineralogist Crystal Structure Database

27 matching records for this search.

MgGeO3
 
Kubo A, Kiefer B, Shim S H, Shen G, Prakapenka V B, Duffy T S
Download am/vol93/AM93_965.pdf
American Mineralogist 93 (2008) 965-976
Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
Locality: Synthetic
Sample: A036, P = 105.4 GPa, T = 300 K
_database_code_amcsd 0004588
2.5718 8.3274 6.3536 90 90 90 Cmcm
atom x     y     z
Mg   0 .2601   .25
Ge   0     0     0
O1   0 .9061   .25
O2   0 .6404 .4365
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
MgGeO3
 
Kubo A, Kiefer B, Shim S H, Shen G, Prakapenka V B, Duffy T S
Download am/vol93/AM93_965.pdf
American Mineralogist 93 (2008) 965-976
Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
Locality: Synthetic
Sample: A038, P = 109.3 GPa, T = 300 K
_database_code_amcsd 0004589
2.5677 8.3132 6.3453 90 90 90 Cmcm
atom x     y     z
Mg   0 .2573   .25
Ge   0     0     0
O1   0 .9117   .25
O2   0 .6410 .4365
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
MgGeO3
 
Kubo A, Kiefer B, Shim S H, Shen G, Prakapenka V B, Duffy T S
Download am/vol93/AM93_965.pdf
American Mineralogist 93 (2008) 965-976
Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
Locality: Synthetic
Sample: A042, P = 100.2 GPa, T = 300 K
_database_code_amcsd 0004590
2.5811 8.3628 6.3730 90 90 90 Cmcm
atom x     y     z
Mg   0 .2570   .25
Ge   0     0     0
O1   0 .9081   .25
O2   0 .6383 .4319
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
MgGeO3
 
Kubo A, Kiefer B, Shim S H, Shen G, Prakapenka V B, Duffy T S
Download am/vol93/AM93_965.pdf
American Mineralogist 93 (2008) 965-976
Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
Locality: Synthetic
Sample: B017, P = 92.1 GPa, T = 1740 K
_database_code_amcsd 0004591
2.6001 8.4123 6.4099 90 90 90 Cmcm
atom x     y     z
Mg   0 .2614   .25
Ge   0     0     0
O1   0 .9101   .25
O2   0 .6432 .4417
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
MgGeO3
 
Kubo A, Kiefer B, Shim S H, Shen G, Prakapenka V B, Duffy T S
Download am/vol93/AM93_965.pdf
American Mineralogist 93 (2008) 965-976
Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
Locality: Synthetic
Sample: B018, P = 93.6 GPa, T = 1420 K
_database_code_amcsd 0004592
2.5987 8.4107 6.4079 90 90 90 Cmcm
atom x     y     z
Mg   0 .2590   .25
Ge   0     0     0
O1   0 .9083   .25
O2   0 .6412 .4365
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
MgGeO3
 
Kubo A, Kiefer B, Shim S H, Shen G, Prakapenka V B, Duffy T S
Download am/vol93/AM93_965.pdf
American Mineralogist 93 (2008) 965-976
Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
Locality: Synthetic
Sample: B019, P = 87.8 GPa, T = 300 K
_database_code_amcsd 0004593
2.5971 8.4089 6.4064 90 90 90 Cmcm
atom x     y     z
Mg   0 .2533   .25
Ge   0     0     0
O1   0 .9176   .25
O2   0 .6400 .4395
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
MgGeO3
 
Kubo A, Kiefer B, Shim S H, Shen G, Prakapenka V B, Duffy T S
Download am/vol93/AM93_965.pdf
American Mineralogist 93 (2008) 965-976
Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
Locality: Synthetic
Sample: B020, P = 89.5 GPa, T = 300 K
_database_code_amcsd 0004594
2.5949 8.4009 6.4013 90 90 90 Cmcm
atom x     y     z
Mg   0 .2568   .25
Ge   0     0     0
O1   0 .9138   .25
O2   0 .6412 .4375
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
MgGeO3
 
Kubo A, Kiefer B, Shim S H, Shen G, Prakapenka V B, Duffy T S
Download am/vol93/AM93_965.pdf
American Mineralogist 93 (2008) 965-976
Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
Locality: Synthetic
Sample: B038, P = 85.0 GPa, T = 300 K
_database_code_amcsd 0004595
2.6018 8.4259 6.4161 90 90 90 Cmcm
atom x     y     z
Mg   0 .2573   .25
Ge   0     0     0
O1   0 .9127   .25
O2   0 .6398 .4375
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
MgGeO3
 
Kubo A, Kiefer B, Shim S H, Shen G, Prakapenka V B, Duffy T S
Download am/vol93/AM93_965.pdf
American Mineralogist 93 (2008) 965-976
Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
Locality: Synthetic
Sample: B040, P = 79.2 GPa, T = 300 K
_database_code_amcsd 0004596
2.6113 8.4602 6.4381 90 90 90 Cmcm
atom x     y     z
Mg   0 .2555   .25
Ge   0     0     0
O1   0 .9121   .25
O2   0 .6367 .4370
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
MgGeO3
 
Kubo A, Kiefer B, Shim S H, Shen G, Prakapenka V B, Duffy T S
Download am/vol93/AM93_965.pdf
American Mineralogist 93 (2008) 965-976
Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar
Locality: Synthetic
Sample: B041, P = 78.2 GPa, T = 300 K
_database_code_amcsd 0004597
2.6127 8.4674 6.4413 90 90 90 Cmcm
atom x     y     z
Mg   0 .2563   .25
Ge   0     0     0
O1   0 .9139   .25
O2   0 .6372 .4377
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Forsterite
Download hom/forsterite.pdf
Finkelstein G J, Dera P K, Jahn S, Oganov A R, Holl C M, Meng Y, Duffy T S
 
American Mineralogist 99 (2014) 35-43
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal
X-ray diffraction and molecular modeling
Note: P = 45.3 GPa
Locality: Synthetic
_database_code_amcsd 0020327
4.5232 9.274 5.5467 90 90 90 Pbnm
atom     x     y     z  Uiso
Mg1      0     0     0 .0070
Mg2  .9845 .2742   .25 .0075
Si   .4250 .0964   .25 .0070
O1   .7675 .0899   .25 .0075
O2   .2271 .4407   .25 .0061
O3   .2638 .1692 .0233 .0081
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Mg2SiO4
 
Finkelstein G J, Dera P K, Jahn S, Oganov A R, Holl C M, Meng Y, Duffy T S
 
American Mineralogist 99 (2014) 35-43
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal
X-ray diffraction and molecular modeling
Note: P = 52.4 GPa
Locality: Synthetic
_database_code_amcsd 0020328
4.695 9.201 5.311 93.100 107.264 98.133 P1
atom     x     y     z
Mg1  .9714 .0966 .6415
Mg2  .0419 .9354 .0567
Mg3  .0026 .6656 .7362
Mg4  .5065 .5160 .8488
Mg5  .5386 .7905 .1388
Mg6  .0105 .3666 .9614
Mg7  .4746 .2414 .5588
Mg8  .5065 .5161 .3489
Si1  .0048 .3875 .4564
Si2  .0083 .6445 .2412
Si3  .6136 .1239 .0951
Si4  .3995 .9081 .6027
O1   .2702 .8430 .8193
O2   .7865 .6995 .9680
O3   .7628 .2287 .3717
O4   .2756 .0474 .4928
O5   .7429 .1891 .8786
O6   .2266 .3325 .7297
O7   .2506 .8032 .3262
O8   .7833 .6947 .4029
O9   .7924 .4622 .1735
O10  .7372 .9845 .2048
O11  .2204 .5698 .5243
O12  .7760 .4475 .6450
O13  .2685 .1109 .0031
O14  .2370 .5847 .0528
O15  .2300 .3374 .2947
O16  .7446 .9211 .6950
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Mg2SiO4
 
Finkelstein G J, Dera P K, Jahn S, Oganov A R, Holl C M, Meng Y, Duffy T S
 
American Mineralogist 99 (2014) 35-43
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal
X-ray diffraction and molecular modeling
Note: P = 58.2 GPa
Locality: Synthetic
_database_code_amcsd 0020329
2.640 8.596 9.04 90 90 90 Cmc2_1
atom  x    y    z Uiso
Mg1  .5 .373 .350 .009
Mg2  .5 .889 .622 .012
Si1   0 .857 .000 .018
O1   .5 .983  .46 .022
O2   .5 .231 .572 .004
O3   .5 .706 .271 .023
O4   .5 .466 .181 .011
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Mg2SiO4
 
Finkelstein G J, Dera P K, Jahn S, Oganov A R, Holl C M, Meng Y, Duffy T S
 
American Mineralogist 99 (2014) 35-43
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal
X-ray diffraction and molecular modeling
Note: DFT Optimized
Note: P = 58.2 GPa
Locality: Synthetic
_database_code_amcsd 0020330
2.5910 8.7260 8.7940 90 90 90 Cmc2_1
atom  x      y     z
Mg1  .5  .3636 .3541
Mg2  .5  .8861 .6777
Si    0  .8720     0
O1   .5 .00466 .4406
O2   .5  .2537 .5490
O3   .5  .7048 .3247
O4   .5  .4526 .1647
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 0 GPa
_database_code_amcsd 0008645
5.4631 5.4631 5.4631 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 0.95 GPa
_database_code_amcsd 0008646
5.4066 5.4066 5.4066 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 3.31 GPa
_database_code_amcsd 0008647
5.3604 5.3604 5.3604 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 3.96 GPa
_database_code_amcsd 0008648
5.3485 5.3485 5.3485 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 5.54 GPa
_database_code_amcsd 0008649
5.3220 5.3220 5.3220 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 6.65 GPa
_database_code_amcsd 0008650
5.3043 5.3043 5.3043 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 6.95 GPa
_database_code_amcsd 0008651
5.2991 5.2991 5.2991 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 7.48 GPa
_database_code_amcsd 0008652
5.2914 5.2914 5.2914 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 8.15 GPa
_database_code_amcsd 0008653
5.2812 5.2812 5.2812 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 8.35 GPa
Note: density changed to 3.462 Mg/m3, from personal communication by authors November 2003.
_database_code_amcsd 0008654
5.2786 5.2786 5.2786 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 8.95 GPa
_database_code_amcsd 0008655
5.2695 5.2695 5.2695 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluorite
Download hom/fluorite.pdf
Speziale S, Duffy T S
 
Physics and Chemistry of Minerals 29 (2002) 465-472
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
Sample: P = 9.31 GPa
_database_code_amcsd 0008656
5.2645 5.2645 5.2645 90 90 90 Fm3m
atom   x   y   z
Ca     0   0   0
F    .25 .25 .25
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Alunite
Download hom/alunite.pdf
Majzlan J, Speziale S, Duffy T S, Burns P C
 
Physics and Chemistry of Minerals 33 (2006) 567-573
Single-crystal elastic properties of alunite, KAl3(SO4)2(OH)6
_database_code_amcsd 0009047
6.9741 6.9741 17.190 90 90 120 R-3m
atom     x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
S        0      0 .30380      .0066  .0067  .0067  .0065  .0033      0      0
Al       0    1/2    1/2 .989 .0068  .0047  .0059  .0095  .0023  .0001  .0000
O1       0      0  .3882      .0110  .0133  .0133  .0062  .0067      0      0
O2   .2182 -.2182 -.0591      .0099  .0117  .0117  .0099  .0084 -.0004  .0004
O3   .1258 -.1258  .1400      .0086  .0060  .0060  .0135  .0028  .0010 -.0010
K        0      0      0 .805 .0140  .0159  .0159  .0104  .0080      0      0
Na       0      0      0 .132 .0140  .0159  .0159  .0104  .0080      0      0
O4       0      0      0 .063 .0140  .0159  .0159  .0104  .0080      0      0
H     .178  -.178   .118      .0332
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 27
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