American Mineralogist Crystal Structure Database

39 matching records for this search.

Forsterite
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Kirfel A, Lippmann T, Blaha P, Schwarz K, Cox D F, Rosso K M, Gibbs G V
 
Physics and Chemistry of Minerals 32 (2005) 301-313
Electron density distribution and bond critical point properties
for forsterite, Mg2 SiO4, determined with synchrotron single
crystal X-ray diffraction data
Note: Olivine
Sample: (HO;0.7) refinement
_database_code_amcsd 0008970
4.752 10.192 5.978 90 90 90 Pbnm
atom      x      y      z U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Mg1       0      0      0 .00408 .00643 .00426  .00018 -.00058  .00107
Mg2  .50846 .77742    .25 .00507 .00425 .00526 -.00016       0       0
Si   .07353 .59403    .25 .00247 .00369 .00360 -.00016       0       0
O1   .73408 .59155    .25 .00278 .00622 .00530 -.00008       0       0
O2   .22160 .44704    .25 .00458 .00369 .00568 -.00004       0       0
O3   .22253 .66316 .46697 .00475 .00599 .00468 -.00017 -.00027 -.01044
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Ba2 Cu3 O6.04 Y
 
Torardi C, McCarron E, Subramanian M, Horowitz H, Michel J, Sleight A, Cox D
 
American Chemical Society: Symposium Series 351 (1987) 152-163
Structure-Property Relationships for RBa2Cu3Ox Phases
_cod_database_code 1001431
_database_code_amcsd 0011983
3.8519 3.8519 11.8037 90 90 90 P4/mmm
atom  x  y     z occ
Ba1  .5 .5 .1952
Y1   .5 .5    .5
Cu1   0  0     0
Cu2   0  0 .3605
O1    0  0 .1518
O2    0 .5 .3794
O3    0 .5     0 .02
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Ba2 Cu3 O7.34 Y
 
Torardi C, McCarron E, Subramanian M, Horowitz H, Michel J, Sleight A, Cox D
 
American Chemical Society: Symposium Series 351 (1987) 152-163
Structure-Property Relationships for RBa2Cu3Ox Phases
_cod_database_code 1001432
_database_code_amcsd 0011984
3.8657 3.8657 11.6015 90 90 90 P4/mmm
atom  x  y     z occ
Ba1  .5 .5 .1886
Y1   .5 .5    .5
Cu1   0  0     0
Cu2   0  0 .3559
O1    0  0 .1567
O2    0 .5 .3759
O3    0 .5     0 .63
O4    0  0    .5 .08
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Ba1.5 Cu3 La1.5 O7.36
 
Torardi C, McCarron E, Subramanian M, Horowitz H, Michel J, Sleight A, Cox D
 
American Chemical Society: Symposium Series 351 (1987) 152-163
Structure-Property Relationships for RBa2Cu3Ox Phases
_cod_database_code 1001433
_database_code_amcsd 0011985
3.9024 3.9024 11.6908 90 90 90 P4/mmm
atom  x  y     z occ
Ba1  .5 .5 .1814 .75
La1  .5 .5 .1814 .25
La2  .5 .5    .5
Cu1   0  0     0
Cu2   0  0 .3465
O1    0  0 .1562
O2    0 .5 .3657
O3    0 .5     0 .64
O4    0  0    .5 .08
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Ba2 Cu3 Nd O6.85
 
Torardi C, McCarron E, Subramanian M, Horowitz H, Michel J, Sleight A, Cox D
 
American Chemical Society: Symposium Series 351 (1987) 152-163
Structure-Property Relationships for RBa2Cu3Ox Phases
_cod_database_code 1001434
_database_code_amcsd 0011986
3.8687 9.9150 11.7477 90 90 90 Pmmm
atom  x  y     z occ
Ba1  .5 .5 .1846
Nd1  .5 .5    .5
Cu1   0  0     0
Cu2   0  0 .3505
O1    0  0 .1559
O2    0 .5 .3721
O3   .5  0 .3715
O4    0 .5     0 .71
O5   .5  0     0 .14
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Ba2 Cu3 O6.92 Y
 
Torardi C, McCarron E, Subramanian M, Horowitz H, Michel J, Sleight A, Cox D
 
American Chemical Society: Symposium Series 351 (1987) 152-163
Structure-Property Relationships for RBa2Cu3Ox Phases
_cod_database_code 1001435
_database_code_amcsd 0011987
3.8179 3.8801 11.6655 90 90 90 Pmmm
atom  x  y     z occ
Ba1  .5 .5 .1847
Y1   .5 .5    .5
Cu1   0  0     0
Cu2   0  0 .3556
O1    0  0 .1586
O2    0 .5 .3784
O3   .5  0 .3782
O4    0 .5     0 .87
O5   .5  0     0 .05
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Ba2 Cu3 Er O6.99
 
Torardi C, McCarron E, Subramanian M, Horowitz H, Michel J, Sleight A, Cox D
 
American Chemical Society: Symposium Series 351 (1987) 152-163
Structure-Property Relationships for RBa2Cu3Ox Phases
_cod_database_code 1001436
_database_code_amcsd 0011988
3.8123 3.8756 11.6576 90 90 90 Pmmm
atom  x  y     z occ
Ba1  .5 .5 .1838
Er1  .5 .5    .5
Cu1   0  0     0
Cu2   0  0 .3563
O1    0  0 .1596
O2    0 .5 .3790
O3   .5  0 .3791
O4    0 .5     0 .89
O5   .5  0     0 .10
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Bassanite
Download hom/bassanite.pdf
Bezou C, Christensen A N, Cox D, Lehmann M, Nonat A
 
Comptes Rendus de l'Academie des Sciences Paris 312 (1991) 43-48
Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O
Note: CaSO4*0.5H2O
Locality: synthetic
_database_code_amcsd 0019823
12.01917 6.93028 12.66972 90 90.2348 90 I2
atom      x      y     z Biso
Ca1       0  .1191    .5  .45
Ca2   .7238  .2817 .8217  .31
Ca3   .2678  .3246 .6709  .14
Ca4       0  .1397     0  .15
S1   -.0024  .1239 .7385  .89
S2    .7178  .2821 .5840  .94
S3    .2666  .2935 .9231  .89
O11   .0601  .2767 .6792 1.48
O12   .0615  .0144 .8137 1.65
O21  -.0809  .2283 .8106 1.40
O22  -.0727 -.0321 .6898 1.54
O31   .7404  .4321 .6647 1.40
O32   .6341  .3644 .5093 1.33
O33   .8135  .2615 .5116 1.31
O34   .6996  .0927 .6372 1.40
O41   .2382  .4472 .8459 1.71
O42   .3678  .3383 .9874 1.03
O43   .1910  .2122 .0033 1.13
O44   .3029  .1441 .8460  1.2
Ow2   .0599  .5988 .3421 1.03
Ow1       0  .4555     0 1.67
H1    .0522  .5552 .0380 4.59
H2   -.0343  .6035 .4086 5.46
H3    .0838  .4869 .2861 5.48
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Bassanite
Download hom/bassanite.pdf
Bezou C, Christensen A N, Cox D, Lehmann M, Nonat A
 
Comptes Rendus de l'Academie des Sciences Paris 312 (1991) 43-48
Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O
Note: CaSO4*0.6H2O
Locality: synthetic
_database_code_amcsd 0019824
11.9991 6.9254 6.3766 90 90.00 90 C2
atom      x      y     z occ Biso
Ca1   .2743  .1818 .6550       .4
Ca2       0      0     0      .38
S1        0      0    .5      .71
S2    .2684  .1543 .1642      .84
O1    .0566  .8678 .3524     1.66
O2   -.0905  .1059 .3929     1.47
O3    .2424  .3183 .3066     1.66
O4    .3657  .1720 .0234     1.71
O5    .1962  .0651 .0008     1.78
O6    .2981 -.0163 .2946     1.64
Ow7   .0556  .4846 .2947  .9 2.18
H1    .0584  .3479 .3508  .9 7.40
H2   -.0030  .4923 .1802  .9 9.31
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Clinobisvanite
Download hom/clinobisvanite.pdf
Sleight A W, Chen H-Y, Ferretti A, Cox D E
 
Materials Research Bulletin 14 (1979) 1571-1581
Crystal growth and structure of BiVO4
Locality: synthetic
Sample: T = 4.5 K
_database_code_amcsd 0014279
5.2146 5.0842 11.7063 90 90 90.394 I2/b
atom     x     y     z Biso
Bi       0   .25 .6363  .12
V        0   .25  .139   .2
O1   .1514 .5098 .2103  .30
O2   .2627 .3806 .4481  .28
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Clinobisvanite
Download hom/clinobisvanite.pdf
Sleight A W, Chen H-Y, Ferretti A, Cox D E
 
Materials Research Bulletin 14 (1979) 1571-1581
Crystal growth and structure of BiVO4
Locality: synthetic
Sample: T = 295 K
_database_code_amcsd 0014280
5.1935 5.0898 11.6972 90 90 90.387 I2/b
atom     x     y     z Biso
Bi       0   .25 .6335  .80
V        0   .25  .130  -.3
O1   .1465 .5077 .2082  .85
O2   .2606 .3810 .4493  .85
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Clinobisvanite
Download hom/clinobisvanite.pdf
Sleight A W, Chen H-Y, Ferretti A, Cox D E
 
Materials Research Bulletin 14 (1979) 1571-1581
Crystal growth and structure of BiVO4
Locality: synthetic
Sample: T = 566 K
_database_code_amcsd 0014281
5.1470 5.1470 11.7216 90 90 90 *I4_1/a
0 .25 .125
atom     x     y     z Biso
Bi       0   .25  .625 1.43
V        0   .25  .125   .3
O    .1375 .4985 .2034 1.67
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Oxygen
 
Cox D E, Samuelsen E J, Ceckurts K H
 
Physical Review B7 (1973) 3102-3111
Neutron-Diffraction determination of the crystal structure and magnetic form
factor of gamma-oxygen
Locality: synthetic
Sample: at T = 46 K
Note: gamma phase, stable between 44 K & 55 K
_database_code_amcsd 0015160
6.78 6.78 6.78 90 90 90 Pm3n
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1   .0436 .0436 .0436 .25  .1311  .1311  .1311 -.0180 -.0180 -.0180
O2   .0340 .2516 .4151 .25  .0586  .1063  .0926 -.0038 -.0079 -.0158
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 10 GPa
_database_code_amcsd 0015239
3.567 3.567 3.567 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 20 GPa
_database_code_amcsd 0015240
3.400 3.400 3.400 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 27.1 GPa
_database_code_amcsd 0015241
3.315 3.315 3.315 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 31 GPa
_database_code_amcsd 0015242
3.258 3.258 3.258 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 35.6 GPa
_database_code_amcsd 0015243
3.230 3.230 3.230 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 40.3 GPa
_database_code_amcsd 0015244
3.190 3.190 3.190 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 51.5 GPa
_database_code_amcsd 0015245
3.139 3.139 3.139 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 56.9 GPa
_database_code_amcsd 0015246
3.111 3.111 3.111 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 64.4 GPa
_database_code_amcsd 0015247
3.077 3.077 3.077 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 74.3 GPa
_database_code_amcsd 0015248
3.035 3.035 3.035 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 78.3 GPa
_database_code_amcsd 0015249
3.021 3.021 3.021 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 82.3 GPa
_database_code_amcsd 0015250
3.014 3.014 3.014 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 83.5 GPa
_database_code_amcsd 0015251
3.003 3.003 3.003 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 87.5 GPa
_database_code_amcsd 0015252
2.993 2.993 2.993 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 91.1 GPa
_database_code_amcsd 0015253
2.986 2.986 2.986 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 94.5 GPa
_database_code_amcsd 0015254
2.973 2.973 2.973 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 97.7 GPa
_database_code_amcsd 0015255
2.963 2.963 2.963 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 101.0 GPa
_database_code_amcsd 0015256
2.956 2.956 2.956 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 103.7 GPa
_database_code_amcsd 0015257
2.946 2.946 2.946 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 107.7 GPa
_database_code_amcsd 0015258
2.936 2.936 2.936 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Neon
 
Hemley R J, Zha C S, Jephcoat A P, Mao H K, Finger L W, Cox D E
 
Physical Review B39 (1989) 11820-11827
X-ray diffraction and equation of state of solid neon to 110 GPa
Locality: synthetic
Sample: at T = 300 K and P = 110.4 GPa
_database_code_amcsd 0015259
2.927 2.927 2.927 90 90 90 Fm3m
atom x y z
Ne   0 0 0
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Hydrogen
 
Mao H K, Jephcoat A P, Hemley R J, Finger L W, Zha C S, Hazen R M, Cox D E
 
Science 239 (1988) 1131-1133
Synchrotron X-ray diffraction measurements of single-crystal hydrogen to
26.5 Gigapascals
Locality: synthetic
Sample: at P = 5.40 GPa, T = 300 K
_database_code_amcsd 0015432
2.659 2.659 4.334 90 90 120 P6_3/mmc
atom   x   y   z
H    1/3 2/3 .25
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Hydrogen
 
Mao H K, Jephcoat A P, Hemley R J, Finger L W, Zha C S, Hazen R M, Cox D E
 
Science 239 (1988) 1131-1133
Synchrotron X-ray diffraction measurements of single-crystal hydrogen to
26.5 Gigapascals
Locality: synthetic
Sample: at P = 10.1 GPa, T = 300 K
_database_code_amcsd 0015433
2.5058 2.5058 4.074 90 90 120 P6_3/mmc
atom   x   y   z
H    1/3 2/3 .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)
 
Hydrogen
 
Mao H K, Jephcoat A P, Hemley R J, Finger L W, Zha C S, Hazen R M, Cox D E
 
Science 239 (1988) 1131-1133
Synchrotron X-ray diffraction measurements of single-crystal hydrogen to
26.5 Gigapascals
Locality: synthetic
Sample: at P = 15.0 GPa, T = 300 K
_database_code_amcsd 0015434
2.393 2.393 3.885 90 90 120 P6_3/mmc
atom   x   y   z
H    1/3 2/3 .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)
 
Hydrogen
 
Mao H K, Jephcoat A P, Hemley R J, Finger L W, Zha C S, Hazen R M, Cox D E
 
Science 239 (1988) 1131-1133
Synchrotron X-ray diffraction measurements of single-crystal hydrogen to
26.5 Gigapascals
Locality: synthetic
Sample: at P = 21.4 GPa, T = 300 K
_database_code_amcsd 0015435
2.308 2.308 3.703 90 90 120 P6_3/mmc
atom   x   y   z
H    1/3 2/3 .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)
 
Hydrogen
 
Mao H K, Jephcoat A P, Hemley R J, Finger L W, Zha C S, Hazen R M, Cox D E
 
Science 239 (1988) 1131-1133
Synchrotron X-ray diffraction measurements of single-crystal hydrogen to
26.5 Gigapascals
Locality: synthetic
Sample: at P = 26.5 GPa, T = 300 K
_database_code_amcsd 0015436
2.259 2.259 3.609 90 90 120 P6_3/mmc
atom   x   y   z
H    1/3 2/3 .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)
 
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Total number of retrieved datasets: 39
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