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Phase-B-anhydrous |
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Hazen R M, Finger L W, Ko J |
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American Mineralogist 77 (1992) 217-220 |
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Crystal chemistry of Fe-bearing anhydrous phase B: Implications for transition |
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zone mineralogy |
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_database_code_amcsd 0001445 |
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5.908 14.241 10.069 90 90 90 Pmcb |
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atom x y z occ Biso |
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Si1 0 0 0 .40 |
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Si2 .5 .3117 .17584 .40 |
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Si3 0 .37466 .99769 .36 |
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Mg1 .5 0 .5 .881 .62 |
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Fe1 .5 0 .5 .119 .62 |
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Mg2 .5 .17325 .35657 .910 .63 |
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Fe2 .5 .17325 .35657 .080 .63 |
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Mg3 .5 0 0 .591 .53 |
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Fe3 .5 0 0 .409 .53 |
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Mg4 .24024 .00208 .25556 .925 .51 |
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Fe4 .24024 .00208 .25556 .075 .51 |
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Mg5 0 .17678 .82023 .912 .52 |
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Fe5 0 .17678 .82023 .088 .52 |
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Mg6 .24384 .16952 .08159 .887 .50 |
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Fe6 .24384 .16952 .08159 .113 .50 |
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O1 0 .9136 .3471 .46 |
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O2 0 .5752 .3541 .50 |
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O3 0 .2419 .4960 .51 |
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O4 .5 .0863 .1738 .54 |
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O5 .5 .4248 .1700 .49 |
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O6 .5 .7605 .4706 .56 |
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O7 .2323 .0881 .4207 .63 |
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O8 .2121 .4267 .4253 .47 |
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O9 .2834 .7622 .2521 .50 |
|
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|
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KAlSi3O8 |
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Zhang J, Ko J, Hazen R M, Prewitt C T |
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American Mineralogist 78 (1993) 493-499 |
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High-pressure crystal chemistry of KAlSi3O8 hollandite |
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Pressure = 0.00 GPa |
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_database_code_amcsd 0001559 |
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9.315 9.315 2.723 90 90 90 I4/m |
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atom x y z occ Biso |
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K 0 0 .5 1.18 |
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Si .3501 .1661 0 .75 0.53 |
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Al .3501 .1661 0 .25 0.53 |
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O1 .1526 .2036 0 0.93 |
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O2 .5406 .1648 0 0.83 |
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|
| |
|
KAlSi3O8 |
| |
Zhang J, Ko J, Hazen R M, Prewitt C T |
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American Mineralogist 78 (1993) 493-499 |
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High-pressure crystal chemistry of KAlSi3O8 hollandite |
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Pressure = 1.64 GPa |
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_database_code_amcsd 0001560 |
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9.285 9.285 2.717 90 90 90 I4/m |
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atom x y z occ Biso |
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K 0 0 .5 1.12 |
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Si .3501 .1658 0 .75 0.43 |
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Al .3501 .1658 0 .25 0.43 |
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O1 .1532 .2036 0 0.76 |
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O2 .5411 .1659 0 0.58 |
|
|
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|
| |
|
KAlSi3O8 |
| |
Zhang J, Ko J, Hazen R M, Prewitt C T |
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American Mineralogist 78 (1993) 493-499 |
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High-pressure crystal chemistry of KAlSi3O8 hollandite |
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Pressure = 2.95 GPa |
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_database_code_amcsd 0001561 |
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9.261 9.261 2.712 90 90 90 I4/m |
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atom x y z occ Biso |
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K 0 0 .5 0.98 |
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Si .3503 .1659 0 .75 0.44 |
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Al .3503 .1659 0 .25 0.44 |
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O1 .1542 .2035 0 0.82 |
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O2 .5400 .1651 0 0.61 |
|
|
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|
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|
KAlSi3O8 |
| |
Zhang J, Ko J, Hazen R M, Prewitt C T |
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American Mineralogist 78 (1993) 493-499 |
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High-pressure crystal chemistry of KAlSi3O8 hollandite |
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Pressure = 3.60 GPa |
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_database_code_amcsd 0001562 |
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9.247 9.247 2.710 90 90 90 I4/m |
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atom x y z occ Biso |
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K 0 0 .5 0.97 |
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Si .3507 .1662 0 .75 0.41 |
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Al .3507 .1662 0 .25 0.41 |
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O1 .1546 .2030 0 0.87 |
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O2 .5401 .1651 0 0.60 |
|
|
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|
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|
KAlSi3O8 |
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Zhang J, Ko J, Hazen R M, Prewitt C T |
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American Mineralogist 78 (1993) 493-499 |
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High-pressure crystal chemistry of KAlSi3O8 hollandite |
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Pressure = 4.47 GPa |
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_database_code_amcsd 0001563 |
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9.237 9.237 2.706 90 90 90 I4/m |
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atom x y z occ Biso |
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K 0 0 .5 0.95 |
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Si .3503 .1662 0 .75 0.53 |
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Al .3503 .1662 0 .25 0.53 |
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O1 .1541 .2027 0 0.75 |
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O2 .5406 .1623 0 0.67 |
|
|
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|
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Pyroxene |
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Hazen R M, Finger L W, Ko J |
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American Mineralogist 78 (1993) 1336-1339 |
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Effects of pressure on Mg-Fe ordering in orthopyroxene synthesized at 11.3 GPa |
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and 1600 C |
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_database_code_amcsd 0001628 |
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18.312 8.917 5.217 90 90 90 Pbca |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 .37566 .65433 .87255 .72 .00050 .00198 .00461 .00003 -.00015 .00002 |
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Fe1 .37566 .65433 .87255 .28 .00050 .00198 .00461 .00003 -.00015 .00002 |
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Fe2 .37783 .48396 .36615 .60 .00062 .00259 .00508 -.00013 -.00045 .00002 |
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Mg2 .37783 .48396 .36615 .40 .00062 .00259 .00508 -.00013 -.00045 .00002 |
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SiA .27171 .34044 .05148 .00041 .00189 .00439 -.00010 .00002 .00011 |
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SiB .47378 .33632 .79433 .00041 .00177 .00412 .00004 -.00002 .00010 |
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O1A .18380 .33869 .04139 .00041 .00292 .00597 -.00001 .00006 .00015 |
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O2A .31110 .49979 .05281 .00070 .00251 .00590 -.00018 .00012 .00035 |
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O3A .30263 .23023 -.17567 .00050 .00370 .00548 -.00004 -.00002 -.00176 |
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O1B .56223 .33733 .79453 .00041 .00294 .00647 -.00007 -.00002 .00061 |
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O2B .43342 .48406 .69513 .00058 .00278 .00693 .00008 -.00015 .00103 |
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O3B .44736 .20115 .59377 .00053 .00282 .00593 -.00001 .00009 -.00079 |
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|
| |
|
Pyrophanite |
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Ko J, Prewitt C T |
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Physics and Chemistry of Minerals 15 (1988) 355-362 |
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High-pressure phase transition in MnTiO3 from the ilmenite to the |
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LiNbO3 structure |
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Note: Represents the high pressure phase of pyrophanite |
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Note: Sample synthesized at 60 kbar and 1300 C |
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_database_code_amcsd 0007448 |
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5.205 5.205 13.700 90 90 120 R3c |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mn 0 0 .27616 .69 .00692 .00692 .00125 .00346 0 0 |
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Ti 0 0 0 .46 .00523 .00523 .00069 .002625 0 0 |
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O .0601 .3427 .0634 .60 .0063 .0061 .00103 .0031 -.0005 -.0004 |
|
|
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|
| |
|
MnTiO3 |
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Ross N L, Ko J, Prewitt C T |
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Physics and Chemistry of Minerals 16 (1989) 621-629 |
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A new phase transition in MnTiO3: LiNbO3-perovskite structure |
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Sample: P = 4.5 GPa |
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_database_code_amcsd 0007462 |
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5.1048 5.3046 7.418 90 90 90 Pbnm |
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atom x y z Biso |
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Mn .9875 .0543 .25 .88 |
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Ti 0 .5 0 .67 |
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O1 .1134 .4534 .25 .56 |
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O2 .6885 .3073 .0621 .80 |
|
|
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|
| |
|
Wadsleyite |
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Finger L W, Hazen R M, Zhang J, Ko J, Navrotsky A |
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Physics and Chemistry of Minerals 19 (1993) 361-368 |
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The effect of Fe on the crystal structure of wadsleyite |
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beta-(Mg1-xFex)2SiO4, 0.00<=x<=0.40 |
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Sample: Fe00 |
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_database_code_amcsd 0007734 |
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5.6921 11.460 8.253 90 90 90 Imma |
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atom x y z Biso |
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MgM1 0 0 0 .47 |
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MgM2 0 1/4 .97013 .37 |
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MgM3 1/4 .12636 1/4 .55 |
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Si 0 .12008 .61659 .27 |
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O1 0 1/4 .2187 .41 |
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O2 0 1/4 .7168 .39 |
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O3 0 .98946 .25562 .42 |
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O4 .2608 .12286 .99291 .40 |
|
|
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|
| |
|
Wadsleyite |
|
Finger L W, Hazen R M, Zhang J, Ko J, Navrotsky A |
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Physics and Chemistry of Minerals 19 (1993) 361-368 |
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The effect of Fe on the crystal structure of wadsleyite |
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beta-(Mg1-xFex)2SiO4, 0.00<=x<=0.40 |
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Sample: Fe08 |
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_database_code_amcsd 0007735 |
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5.7037 11.4529 8.2679 90 90 90 Imma |
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atom x y z occ Biso |
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MgM1 0 0 0 .917 .50 |
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FeM1 0 0 0 .083 .50 |
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FeM2 0 1/4 .97051 .039 .45 |
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MgM2 0 1/4 .97051 .961 .45 |
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FeM3 1/4 .12654 1/4 .099 .54 |
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MgM3 1/4 .12654 1/4 .911 .54 |
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Si 0 .12023 .61667 .33 |
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O1 0 1/4 .2169 .48 |
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O2 0 1/4 .7166 .48 |
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O3 0 .9894 .2559 .45 |
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O4 .2610 .12280 .9923 .44 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Wadsleyite |
|
Finger L W, Hazen R M, Zhang J, Ko J, Navrotsky A |
| |
Physics and Chemistry of Minerals 19 (1993) 361-368 |
|
The effect of Fe on the crystal structure of wadsleyite |
|
beta-(Mg1-xFex)2SiO4, 0.00<=x<=0.40 |
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Sample: Fe16 |
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_database_code_amcsd 0007736 |
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5.7119 11.4681 8.2799 90 90 90 Imma |
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atom x y z occ Biso |
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MgM1 0 0 0 .829 .5 |
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FeM1 0 0 0 .171 .5 |
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MgM2 0 1/4 .97049 .915 .5 |
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FeM2 0 1/4 .97049 .085 .5 |
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MgM3 1/4 .12603 1/4 .808 .54 |
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FeM3 1/4 .12603 1/4 .192 .54 |
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Si 0 .12042 .61670 .28 |
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O1 0 1/4 .2174 .47 |
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O2 0 1/4 .7167 .40 |
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O3 0 .9889 .2561 .46 |
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O4 .2621 .12293 .9924 .40 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadsleyite |
|
Finger L W, Hazen R M, Zhang J, Ko J, Navrotsky A |
| |
Physics and Chemistry of Minerals 19 (1993) 361-368 |
|
The effect of Fe on the crystal structure of wadsleyite |
|
beta-(Mg1-xFex)2SiO4, 0.00<=x<=0.40 |
|
Sample: Fe25 |
|
_database_code_amcsd 0007737 |
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5.717 11.506 8.299 90 90 90 Imma |
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atom x y z occ Biso |
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MgM1 0 0 0 .712 .63 |
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FeM1 0 0 0 .288 .63 |
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MgM2 0 1/4 .97069 .868 .57 |
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FeM2 0 1/4 .97069 .132 .57 |
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MgM3 1/4 .12530 1/4 .710 .65 |
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FeM3 1/4 .12530 1/4 .290 .65 |
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Si 0 .12079 .61665 .33 |
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O1 0 1/4 .2179 .53 |
|
O2 0 1/4 .7164 .46 |
|
O3 0 .9879 .2564 .52 |
|
O4 .2619 .1230 .9924 .52 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Wadsleyite |
|
Finger L W, Hazen R M, Zhang J, Ko J, Navrotsky A |
| |
Physics and Chemistry of Minerals 19 (1993) 361-368 |
|
The effect of Fe on the crystal structure of wadsleyite |
|
beta-(Mg1-xFex)2SiO4, 0.00<=x<=0.40 |
|
Sample: Fe40 |
|
_database_code_amcsd 0007738 |
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5.739 11.515 8.316 90 90 90 Imma |
|
atom x y z occ Biso |
|
MgM1 0 0 0 .557 .68 |
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FeM1 0 0 0 .443 .68 |
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MgM2 0 1/4 .97069 .766 .77 |
|
FeM2 0 1/4 .97069 .234 .77 |
|
MgM3 1/4 .12490 1/4 .539 .82 |
|
FeM3 1/4 .12490 1/4 .461 .82 |
|
Si 0 .12107 .61621 .32 |
|
O1 0 1/4 .2185 .62 |
|
O2 0 1/4 .7168 .54 |
|
O3 0 .9878 .2568 .58 |
|
O4 .2626 .1234 .9926 .56 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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