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Majorite |
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Hazen R M, Downs R T, Finger L W, Conrad P G, Gasparik T |
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American Mineralogist 79 (1994) 581-584 |
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Crystal chemistry of Ca-bearing majorite |
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_database_code_amcsd 0001663 |
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11.5816 11.5816 11.5288 90 90 90 *I4_1/a |
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.5 .25 .125 |
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atom x y z occ Biso |
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Mg1 .1265 .0137 .2576 .917 .83 |
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Ca1 .1265 .0137 .2576 .083 .83 |
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Mg2 .5 .25 .6258 .677 2.20 |
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Ca2 .5 .25 .6258 .323 2.20 |
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Mg1 0 0 .5 .44 |
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Si2 0 0 0 .44 |
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Si1 0 .25 .375 .59 |
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Si2 0 .25 .875 .59 |
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Si3 .6259 .0072 .7575 .59 |
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O1 .0251 .0524 .6666 .61 |
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O2 .0420 -.0462 .8635 .61 |
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O3 .2212 .1100 .7934 .61 |
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O4 .2172 -.0839 .7026 .61 |
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O5 -.0530 .1585 .4697 .61 |
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O6 -.1024 .2141 .7842 .61 |
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Protopyroxene |
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Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M |
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American Mineralogist 84 (1999) 245-256 |
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A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study |
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of the Pbcn - P2_1cn phase transition in protopyroxene |
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Sample at P = 0.00 GPa, (Mg1.54Li.23Sc.23)Si2O6 |
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_database_code_amcsd 0002092 |
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9.2554 8.7650 5.3333 90 90 90 Pbcn |
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atom x y z occ Biso |
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Mg1 0 .0983 .75 .77 .54 |
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Sc1 0 .0983 .75 .23 .54 |
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Mg2 0 .2644 .25 .77 .73 |
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Li2 0 .2644 .25 .23 .73 |
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Si .2931 .0904 .0731 .49 |
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O1A .1189 .0920 .0799 .50 |
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O2A .3749 .2493 .0702 .79 |
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O3A .3499 .9816 .3023 .60 |
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| Download AMC data (View Text File)
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Protopyroxene |
| |
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M |
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American Mineralogist 84 (1999) 245-256 |
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A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study |
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of the Pbcn - P2_1cn phase transition in protopyroxene |
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Sample at P = 1.11 GPa, (Mg1.54Li.23Sc.23)Si2O6 |
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_database_code_amcsd 0002093 |
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9.2351 8.7310 5.3216 90 90 90 Pbcn |
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atom x y z occ Biso |
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Mg1 0 .0979 .75 .77 .55 |
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Sc1 0 .0979 .75 .23 .55 |
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Mg2 0 .2654 .25 .77 .70 |
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Li2 0 .2654 .25 .23 .70 |
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SiA .2930 .0907 .0738 .48 |
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O1A .1191 .0921 .0807 .51 |
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O2A .3744 .2510 .0711 .76 |
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O3A .3503 .9813 .3048 .62 |
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| Download AMC data (View Text File)
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Protopyroxene |
| |
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M |
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American Mineralogist 84 (1999) 245-256 |
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A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study |
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of the Pbcn - P2_1cn phase transition in protopyroxene |
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Sample at P = 2.03 GPa, (Mg1.54Li.23Sc.23)Si2O6 |
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_database_code_amcsd 0002094 |
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9.2178 8.7039 5.3119 90 90 90 Pbcn |
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atom x y z occ Biso |
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Mg1 0 .0976 .75 .77 .60 |
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Sc1 0 .0976 .75 .23 .60 |
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Mg2 0 .2656 .25 .77 .74 |
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Li2 0 .2656 .25 .23 .74 |
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SiA .2930 .0908 .0743 .49 |
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O1A .1187 .0921 .0800 .61 |
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O2A .3740 .2509 .0728 .78 |
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O3A .3509 .9811 .3051 .64 |
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Protopyroxene |
| |
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M |
|
American Mineralogist 84 (1999) 245-256 |
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A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study |
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of the Pbcn - P2_1cn phase transition in protopyroxene |
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Sample at P = 2.50 GPa, (Mg1.54Li.23Sc.23)Si2O6 |
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_database_code_amcsd 0002095 |
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9.1167 8.7857 5.1837 90 90 90 *P2_1cn |
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0 .25 0 |
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atom x y z occ Biso |
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Mg1 0 .0990 .7190 .77 .54 |
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Sc1 0 .0990 .7190 .23 .54 |
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Mg2 .0061 .2630 .2183 .77 .71 |
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Li2 .0061 .2630 .2183 .23 .71 |
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SiA .7019 .9111 .8700 .39 |
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SiB .2987 .0876 .0702 .43 |
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O1A .8801 .9100 .8815 .51 |
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O1B .1238 .0864 .0591 .47 |
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O2A .6227 .7585 .9578 .63 |
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O2B .3756 .2468 .1015 .77 |
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O3A .6463 .9576 .5788 .80 |
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O3B .3581 .9659 .2802 .32 |
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| Download AMC data (View Text File)
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Protopyroxene |
| |
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M |
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American Mineralogist 84 (1999) 245-256 |
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A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study |
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of the Pbcn - P2_1cn phase transition in protopyroxene |
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Sample at P = 4.22 GPa, (Mg1.54Li.23Sc.23)Si2O6 |
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_database_code_amcsd 0002096 |
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9.0877 8.7526 5.1531 90 90 90 *P2_1cn |
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0 .25 0 |
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atom x y z occ Biso |
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Mg1 0 .0986 .7161 .77 .52 |
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Sc1 0 .0986 .7161 .23 .52 |
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Mg2 .0086 .2645 .2151 .77 .65 |
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Li2 .0086 .2645 .2151 .23 .65 |
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SiA .7016 .9106 .8651 .36 |
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SiB .2992 .0876 .0699 .40 |
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O1A .8794 .9112 .8777 .57 |
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O1B .1242 .0862 .0570 .41 |
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O2A .6228 .7589 .9590 .63 |
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O2B .376 .2470 .1034 .74 |
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O3A .6447 .9534 .5701 .79 |
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O3B .3587 .9653 .2781 .42 |
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View JMOL 3-D Structure
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Protopyroxene |
| |
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M |
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American Mineralogist 84 (1999) 245-256 |
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A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study |
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of the Pbcn - P2_1cn phase transition in protopyroxene |
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Sample at P = 6.14 GPa, (Mg1.54Li.23Sc.23)Si2O6 |
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_database_code_amcsd 0002097 |
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9.0548 8.7120 5.1209 90 90 90 *P2_1cn |
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0 .25 0 |
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atom x y z occ Biso |
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Mg1 0 .0979 .7133 .77 .51 |
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Sc1 0 .0979 .7133 .23 .51 |
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Mg2 .0104 .2652 .2116 .77 .65 |
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Li2 .0104 .2652 .2116 .23 .65 |
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SiA .7022 .9103 .8608 .40 |
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SiB .3002 .0880 .0688 .36 |
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O1A .8805 .9094 .8741 .40 |
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O1B .1243 .0846 .0557 .46 |
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O2A .6244 .7596 .9598 .39 |
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O2B .3757 .2497 .1063 .76 |
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O3A .6468 .9512 .5615 .77 |
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O3B .3615 .9617 .2758 .27 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Protopyroxene |
| |
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M |
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American Mineralogist 84 (1999) 245-256 |
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A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study |
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of the Pbcn - P2_1cn phase transition in protopyroxene |
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Sample at P = 7.93 GPa, (Mg1.54Li.23Sc.23)Si2O6 |
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_database_code_amcsd 0002098 |
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9.0219 8.6711 5.0898 90 90 90 *P2_1cn |
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0 .25 0 |
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atom x y z occ Biso |
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Mg1 0 .0977 .7105 .77 .58 |
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Sc1 0 .0977 .7105 .23 .58 |
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Mg2 .0120 .2666 .2103 .77 .74 |
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Li2 .0120 .2666 .2103 .23 .74 |
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SiA .7021 .9104 .8567 .43 |
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SiB .3001 .0886 .0682 .45 |
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O1A .8806 .9093 .8718 .32 |
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O1B .1234 .0841 .0547 .46 |
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O2A .6241 .7594 .9614 .48 |
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O2B .3758 .2489 .1104 .68 |
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O3A .6436 .9478 .5548 .56 |
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O3B .3617 .9593 .2741 .47 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Protopyroxene |
| |
Yang H, Finger L W, Conrad P G, Prewitt C T, Hazen R M |
|
American Mineralogist 84 (1999) 245-256 |
|
A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study |
|
of the Pbcn - P2_1cn phase transition in protopyroxene |
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Sample at P = 9.98 GPa, (Mg1.54Li.23Sc.23)Si2O6 |
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_database_code_amcsd 0002099 |
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8.9921 8.6310 5.0659 90 90 90 *P2_1cn |
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0 .25 0 |
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atom x y z occ Biso |
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Mg1 0 .0968 .7087 .77 .51 |
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Sc1 0 .0968 .7087 .23 .51 |
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Mg2 .0127 .2664 .2090 .77 .68 |
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Li2 .0127 .2664 .2090 .23 .68 |
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SiA .7016 .9101 .8545 .44 |
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SiB .3006 .0884 .0669 .38 |
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O1A .8797 .9104 .8692 .58 |
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O1B .1227 .0833 .0540 .46 |
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O2A .6239 .7605 .9623 .37 |
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O2B .3741 .2498 .1109 .69 |
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O3A .6435 .9455 .5517 .60 |
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O3B .3633 .9576 .2719 .29 |
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| Download AMC data (View Text File)
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TAPP |
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Finger L W, Conrad P G |
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American Mineralogist 85 (2000) 1804-1807 |
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The crystal structure of "Tetragonal Almandine-Pyrope Phase" (TAPP): |
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A reexamination |
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_database_code_amcsd 0002596 |
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6.5269 6.5269 18.1835 90 90 90 I-42d |
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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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Si1 1/2 1/2 0 .00217 .00217 .00037 0 0 0 |
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Si2 -.1499 .25 1/8 .955 .00293 .00247 .00031 0 0 0 |
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Al2 -.1499 .25 1/8 .045 .00293 .00247 .00031 0 0 0 |
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Fe1 0 0 0 .210 .00411 .00411 .00073 0 0 0 |
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Mg1 0 0 0 .790 .00411 .00411 .00073 0 0 0 |
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Fe2 .2599 .25 1/8 .074 .00346 .00305 .00032 0 0 0 |
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Al2 .2599 .25 1/8 .926 .00346 .00305 .00032 0 0 0 |
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Fe3 0 1/2 -.02296 .066 .00346 .00299 .00042 .00024 0 0 |
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Mg3 0 1/2 -.02296 .934 .00346 .00299 .00042 .00024 0 0 |
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O1 .0187 .2809 .0576 .00276 .00387 .00048 -.00065 .00030 .00030 |
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O2 -.2614 .0372 .1013 .00499 .00335 .00058 -.00041 -.00011 -.00011 |
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O3 .4368 .2961 .0468 .00487 .00282 .00049 .00000 .00011 .00011 |
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Hydroxyl-bastnasite-(Ce) |
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Yang H, Dembowski R F, Conrad P G, Downs R T |
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American Mineralogist 93 (2008) 698-701 |
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Crystal structure and Raman spectrum of hydroxyl-bastnasite-(Ce), CeCO3(OH) |
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Note: changed Ce3(z) to .2579 according to authors |
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Locality: Trimouns, Luzenac, France |
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_database_code_amcsd 0004568 |
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12.4112 12.4112 9.8511 90 90 120 P-6 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ce1 .1099 .2290 .2395 .50 .0075 .00791 .00662 .00746 .00328 .00173 -.00010 |
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Nd1 .1099 .2290 .2395 .24 .0075 .00791 .00662 .00746 .00328 .00173 -.00010 |
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La1 .1099 .2290 .2395 .23 .0075 .00791 .00662 .00746 .00328 .00173 -.00010 |
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Y1 .1099 .2290 .2395 .03 .0075 .00791 .00662 .00746 .00328 .00173 -.00010 |
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Ce2 .4385 .2171 .2555 .50 .0087 .00619 .00715 .01206 .00274 -.00005 .00288 |
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Nd2 .4385 .2171 .2555 .24 .0087 .00619 .00715 .01206 .00274 -.00005 .00288 |
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La2 .4385 .2171 .2555 .23 .0087 .00619 .00715 .01206 .00274 -.00005 .00288 |
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Y2 .4385 .2171 .2555 .03 .0087 .00619 .00715 .01206 .00274 -.00005 .00288 |
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Ce3 .1050 .5591 .2579 .50 .0077 .00625 .00717 .00931 .00299 -.00019 .00183 |
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Nd3 .1050 .5591 .2579 .24 .0077 .00625 .00717 .00931 .00299 -.00019 .00183 |
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La3 .1050 .5591 .2579 .23 .0077 .00625 .00717 .00931 .00299 -.00019 .00183 |
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Y3 .1050 .5591 .2579 .03 .0077 .00625 .00717 .00931 .00299 -.00019 .00183 |
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C1 .4896 .3571 0 .019 .02091 .01587 .02072 .01061 0 0 |
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C2 .2012 .0893 0 .010 .00611 .01337 .00824 .00256 0 0 |
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C3 .3015 .4669 0 .022 .01672 .02271 .02155 .00573 0 0 |
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C4 .5518 .4178 .5 .013 .01628 .01096 .01121 .00913 0 0 |
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C5 .2397 .4656 .5 .011 .01865 .00655 .00515 .00494 0 0 |
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C6 .2028 .0255 .5 .010 .01125 .00699 .00956 .00400 0 0 |
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O1 .4887 .2479 0 .025 .02315 .02957 .01126 .00514 0 0 |
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O2 .4924 .4052 .1139 .014 .02507 .01163 .00697 .01039 -.00075 -.00124 |
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O3 .0288 .1690 0 .014 .00602 .01812 .01395 .00219 0 0 |
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O4 .2341 .1490 .1136 .010 .00832 .01286 .00910 .00598 -.00206 -.00329 |
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O5 .1619 .5875 0 .029 .03082 .03535 .01499 .01125 0 0 |
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O6 .2515 .4195 .1130 .016 .01357 .01455 .00620 -.00223 .00119 .00273 |
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O7 .4997 .2993 .5 .014 .01271 .02244 .01019 .01170 0 0 |
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O8 .5185 .0962 .3865 .012 .01829 .01186 .01005 .01000 -.00519 -.00216 |
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O9 .3596 .5242 .5 .013 .01508 .01439 .00677 .00436 0 0 |
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O10 .1787 .4333 .3863 .010 .01262 .01287 .00621 .00852 -.00497 -.00235 |
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O11 .0819 .1799 .5 .012 .01212 .02296 .01091 .01594 0 0 |
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O12 .2511 .0738 .3868 .010 .01217 .00893 .00587 .00208 .00321 .00137 |
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OH1 0 0 .2681 .65 .019 .01603 .01603 .02355 .00802 0 0 |
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F1 0 0 .2681 .35 .019 .01603 .01603 .02355 .00802 0 0 |
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OH2 2/3 1/3 .2375 .65 .022 .01478 .01478 .03605 .00739 0 0 |
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F2 2/3 1/3 .2375 .35 .022 .01478 .01478 .03605 .00739 0 0 |
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OH3 1/3 2/3 .2377 .65 .018 .01448 .01448 .02562 .00724 0 0 |
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F3 1/3 2/3 .2377 .35 .018 .01448 .01448 .02562 .00724 0 0 |
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OH4 .3226 .3212 .3217 .65 .018 .01772 .01448 .02295 .00898 -.00044 -.00175 |
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F4 .3226 .3212 .3217 .35 .018 .01772 .01448 .02295 .00898 -.00044 -.00175 |
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OH5 .3438 .0002 .1793 .65 .018 .01799 .02112 .01619 .01069 -.00203 -.00050 |
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F5 .3438 .0002 .1793 .35 .018 .01799 .02112 .01619 .01069 -.00203 -.00050 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Hydroxylbastnasite-(Ce) |
|
Yang H, Dembowski R F, Conrad P G, Downs R T |
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American Mineralogist 93 (2008) 698-701 |
|
Crystal structure and Raman spectrum of hydroxyl-bastnasite-(Ce), CeCO3(OH) |
|
Note: changed Ce3(z) to .2579 according to authors |
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Locality: Trimouns, Luzenac, France |
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_database_code_amcsd 0004569 |
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12.4112 12.4112 9.8511 90 90 120 P-6 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ce1 .1099 .2290 .2395 .50 .0075 .00791 .00662 .00746 .00328 .00173 -.00010 |
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Nd1 .1099 .2290 .2395 .24 .0075 .00791 .00662 .00746 .00328 .00173 -.00010 |
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La1 .1099 .2290 .2395 .23 .0075 .00791 .00662 .00746 .00328 .00173 -.00010 |
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Y1 .1099 .2290 .2395 .03 .0075 .00791 .00662 .00746 .00328 .00173 -.00010 |
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Ce2 .4385 .2171 .2555 .50 .0087 .00619 .00715 .01206 .00274 -.00005 .00288 |
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Nd2 .4385 .2171 .2555 .24 .0087 .00619 .00715 .01206 .00274 -.00005 .00288 |
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La2 .4385 .2171 .2555 .23 .0087 .00619 .00715 .01206 .00274 -.00005 .00288 |
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Y2 .4385 .2171 .2555 .03 .0087 .00619 .00715 .01206 .00274 -.00005 .00288 |
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Ce3 .1050 .5591 .2579 .50 .0077 .00625 .00717 .00931 .00299 -.00019 .00183 |
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Nd3 .1050 .5591 .2579 .24 .0077 .00625 .00717 .00931 .00299 -.00019 .00183 |
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La3 .1050 .5591 .2579 .23 .0077 .00625 .00717 .00931 .00299 -.00019 .00183 |
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Y3 .1050 .5591 .2579 .03 .0077 .00625 .00717 .00931 .00299 -.00019 .00183 |
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C1 .4896 .3571 0 .019 .02091 .01587 .02072 .01061 0 0 |
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C2 .2012 .0893 0 .010 .00611 .01337 .00824 .00256 0 0 |
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C3 .3015 .4669 0 .022 .01672 .02271 .02155 .00573 0 0 |
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C4 .5518 .4178 .5 .013 .01628 .01096 .01121 .00913 0 0 |
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C5 .2397 .4656 .5 .011 .01865 .00655 .00515 .00494 0 0 |
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C6 .2028 .0255 .5 .010 .01125 .00699 .00956 .00400 0 0 |
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O1 .4887 .2479 0 .025 .02315 .02957 .01126 .00514 0 0 |
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O2 .4924 .4052 .1139 .014 .02507 .01163 .00697 .01039 -.00075 -.00124 |
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O3 .0288 .1690 0 .014 .00602 .01812 .01395 .00219 0 0 |
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O4 .2341 .1490 .1136 .010 .00832 .01286 .00910 .00598 -.00206 -.00329 |
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O5 .1619 .5875 0 .029 .03082 .03535 .01499 .01125 0 0 |
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O6 .2515 .4195 .1130 .016 .01357 .01455 .00620 -.00223 .00119 .00273 |
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O7 .4997 .2993 .5 .014 .01271 .02244 .01019 .01170 0 0 |
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O8 .5185 .0962 .3865 .012 .01829 .01186 .01005 .01000 -.00519 -.00216 |
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O9 .3596 .5242 .5 .013 .01508 .01439 .00677 .00436 0 0 |
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O10 .1787 .4333 .3863 .010 .01262 .01287 .00621 .00852 -.00497 -.00235 |
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O11 .0819 .1799 .5 .012 .01212 .02296 .01091 .01594 0 0 |
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O12 .2511 .0738 .3868 .010 .01217 .00893 .00587 .00208 .00321 .00137 |
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OH1 0 0 .2681 .65 .019 .01603 .01603 .02355 .00802 0 0 |
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F1 0 0 .2681 .35 .019 .01603 .01603 .02355 .00802 0 0 |
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OH2 2/3 1/3 .2375 .65 .022 .01478 .01478 .03605 .00739 0 0 |
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F2 2/3 1/3 .2375 .35 .022 .01478 .01478 .03605 .00739 0 0 |
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OH3 1/3 2/3 .2377 .65 .018 .01448 .01448 .02562 .00724 0 0 |
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F3 1/3 2/3 .2377 .35 .018 .01448 .01448 .02562 .00724 0 0 |
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OH4 .3226 .3212 .3217 .65 .018 .01772 .01448 .02295 .00898 -.00044 -.00175 |
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F4 .3226 .3212 .3217 .35 .018 .01772 .01448 .02295 .00898 -.00044 -.00175 |
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OH5 .3438 .0002 .1793 .65 .018 .01799 .02112 .01619 .01069 -.00203 -.00050 |
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F5 .3438 .0002 .1793 .35 .018 .01799 .02112 .01619 .01069 -.00203 -.00050 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
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Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
