American Mineralogist Crystal Structure Database

4 matching records for this search.

Forsterite
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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
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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)
 
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Total number of retrieved datasets: 4
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