|
Neighborite |
 |
Zhao Y S, Parise J B, Wang Y, Kusaba K, Vaughan M T, Weidner D J, |
|
Kikegawa T, Chen J, Shimomura O |
 |
American Mineralogist 79 (1994) 615-621 |
|
High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive |
|
diffraction study using monochromatic synchrotron X-radiation |
|
P = room pressure |
|
_database_code_amcsd 0001664 |
|
5.3603 5.4884 7.666 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9851 .0455 .25 .042 |
|
Mg 0 .5 0 .026 |
|
F1 .088 .474 .25 .033 |
|
F2 .7022 .2946 .0480 .032 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Neighborite |
|
Zhao Y S, Parise J B, Wang Y, Kusaba K, Vaughan M T, Weidner D J, |
|
Kikegawa T, Chen J, Shimomura O |
|
American Mineralogist 79 (1994) 615-621 |
|
High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive |
|
diffraction study using monochromatic synchrotron X-radiation |
|
P = 4.9 GPa |
|
_database_code_amcsd 0001665 |
|
5.2386 5.3796 7.5052 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9824 .0473 .25 .046 |
|
Mg 0 .5 0 .034 |
|
F1 .097 .469 .25 .040 |
|
F2 .7006 .2970 .0498 .031 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Neighborite |
|
Zhao Y S, Parise J B, Wang Y, Kusaba K, Vaughan M T, Weidner D J, |
|
Kikegawa T, Chen J, Shimomura O |
|
American Mineralogist 79 (1994) 615-621 |
|
High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive |
|
diffraction study using monochromatic synchrotron X-radiation |
|
P = room pressure following decompression |
|
_database_code_amcsd 0001666 |
|
5.3609 5.4828 7.667 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9860 .0422 .25 .041 |
|
Mg 0 .5 0 .031 |
|
F1 .0912 .4711 .25 .035 |
|
F2 .7052 .2943 .0455 .027 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Liebenbergite |
|
Chen J, Li R, Parise J B, Weidner D J |
|
American Mineralogist 81 (1996) 1519-1522 |
|
Pressure-induced ordering in (Ni,Mg)2SiO4 olivine |
|
Sample: Room pressure, 23 C, (800 C quenched) |
|
_database_code_amcsd 0001846 |
|
4.7362 10.1682 5.9401 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Ni1 0 0 0 .742 .015 |
|
Mg1 0 0 0 .258 .015 |
|
Ni2 .9898 .2752 .25 .258 .015 |
|
Mg2 .9898 .2752 .25 .742 .015 |
|
Si .4256 .0932 .25 .017 |
|
O1 .7719 .0916 .25 .009 |
|
O2 .2208 .4447 .25 .009 |
|
O3 .2768 .1640 .0319 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Liebenbergite |
|
Chen J, Li R, Parise J B, Weidner D J |
|
American Mineralogist 81 (1996) 1519-1522 |
|
Pressure-induced ordering in (Ni,Mg)2SiO4 olivine |
|
Sample: 4 GPa and 800 C, 40 min |
|
_database_code_amcsd 0001847 |
|
4.7325 10.1454 5.9313 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Ni1 0 0 0 .754 .017 |
|
Mg1 0 0 0 .246 .017 |
|
Ni2 .9873 .2760 .25 .246 .017 |
|
Mg2 .9873 .2760 .25 .754 .017 |
|
Si .4268 .0940 .25 .011 |
|
O1 .7719 .0884 .25 .007 |
|
O2 .2254 .4469 .25 .007 |
|
O3 .2814 .1613 .0346 .007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Liebenbergite |
|
Chen J, Li R, Parise J B, Weidner D J |
|
American Mineralogist 81 (1996) 1519-1522 |
|
Pressure-induced ordering in (Ni,Mg)2SiO4 olivine |
|
Sample: 4 GPa and 800 C, 63 min |
|
_database_code_amcsd 0001848 |
|
4.7330 10.1452 5.9303 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Ni1 0 0 0 .757 .017 |
|
Mg1 0 0 0 .243 .017 |
|
Ni2 .9879 .2757 .25 .243 .017 |
|
Mg2 .9879 .2757 .25 .757 .017 |
|
Si .4269 .0945 .25 .013 |
|
O1 .7722 .0885 .25 .004 |
|
O2 .2235 .4442 .25 .004 |
|
O3 .2796 .1636 .0343 .004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Liebenbergite |
|
Chen J, Li R, Parise J B, Weidner D J |
|
American Mineralogist 81 (1996) 1519-1522 |
|
Pressure-induced ordering in (Ni,Mg)2SiO4 olivine |
|
Sample: 4 GPa and 800 C, 109 min |
|
_database_code_amcsd 0001849 |
|
4.7322 10.1453 5.9309 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Ni1 0 0 0 .762 .016 |
|
Mg1 0 0 0 .238 .016 |
|
Ni2 .9892 .2762 .25 .238 .016 |
|
Mg2 .9892 .2762 .25 .762 .016 |
|
Si .4260 .0939 .25 .017 |
|
O1 .7687 .0890 .25 .010 |
|
O2 .2259 .4450 .25 .010 |
|
O3 .2804 .1626 .0326 .010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Neighborite |
|
Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
|
American Mineralogist 90 (2005) 1534-1539 |
|
Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
|
Sample: P = 4 GPa, T = 25 C |
|
_database_code_amcsd 0003924 |
|
5.2768 5.4213 7.5548 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9877 .0493 .25 .035 |
|
Mg 0 .5 0 .015 |
|
F1 .0892 .4677 .25 .027 |
|
F2 .6963 .2968 .0546 .029 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Neighborite |
|
Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
|
American Mineralogist 90 (2005) 1534-1539 |
|
Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
|
Sample: P = 4 GPa, T = 200 C |
|
_database_code_amcsd 0003925 |
|
5.3047 5.4282 7.5864 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9856 .0455 .25 .036 |
|
Mg 0 .5 0 .014 |
|
F1 .0870 .4669 .25 .018 |
|
F2 .6951 .2956 .0481 .033 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Neighborite |
|
Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
|
American Mineralogist 90 (2005) 1534-1539 |
|
Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
|
Sample: P = 4 GPa, T = 400 C |
|
_database_code_amcsd 0003926 |
|
5.3350 5.4352 7.6227 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9893 .0377 .25 .038 |
|
Mg 0 .5 0 .012 |
|
F1 .0812 .4732 .25 .024 |
|
F2 .7000 .2952 .0461 .023 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Neighborite |
|
Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
|
American Mineralogist 90 (2005) 1534-1539 |
|
Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
|
Sample: P = 4 GPa, T = 600 C |
|
_database_code_amcsd 0003927 |
|
5.3678 5.4440 7.6587 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9930 .0296 .25 .051 |
|
Mg 0 .5 0 .021 |
|
F1 .0788 .4783 .25 .036 |
|
F2 .7017 .2970 .0408 .035 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Neighborite |
|
Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
|
American Mineralogist 90 (2005) 1534-1539 |
|
Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
|
Sample: P = 4 GPa, T = 700 C |
|
_database_code_amcsd 0003928 |
|
5.3915 5.4532 7.6831 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9988 .0286 .25 .053 |
|
Mg 0 .5 0 .018 |
|
F1 .0697 .4842 .25 .034 |
|
F2 .7078 .2978 .0396 .044 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Neighborite |
|
Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
|
American Mineralogist 90 (2005) 1534-1539 |
|
Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
|
Sample: P = 4 GPa, T = 800 C |
|
_database_code_amcsd 0003929 |
|
5.4162 5.4629 7.7092 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9980 .0242 .25 .064 |
|
Mg 0 .5 0 .025 |
|
F1 .0607 .4914 .25 .058 |
|
F2 .7028 .2884 .0407 .048 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Neighborite |
|
Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
|
American Mineralogist 90 (2005) 1534-1539 |
|
Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
|
Sample: P = 4 GPa, T = 900 C |
|
_database_code_amcsd 0003930 |
|
5.4480 5.4677 7.7366 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9967 .0191 .25 .121 |
|
Mg 0 .5 0 .053 |
|
F1 .0307 .4788 .25 .580 |
|
F2 .7240 .2835 .0295 .077 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Neighborite |
|
Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
|
American Mineralogist 90 (2005) 1534-1539 |
|
Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
|
Sample: P = 4 GPa, T = 1000 C, high-T polymorph |
|
_database_code_amcsd 0003931 |
|
3.8760 3.8760 3.8760 90 90 90 Pm-3m |
|
atom x y z Uiso |
|
Na 0 0 0 .111 |
|
Mg .5 .5 .5 .046 |
|
F .5 .5 0 .135 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Neighborite |
|
Martin C D, Crichton W A, Liu H, Prakapenka V, Chen J, Parise J B |
|
American Mineralogist 91 (2006) 1703-1706 |
|
Rietveld structure refinement of perovskite and post-perovskite phases of |
|
NaMgF3 (neighborite) at high pressures |
|
Locality: synthetic |
|
Sample: (a), P = 27 GPa |
|
_database_code_amcsd 0004239 |
|
4.8904 5.2022 7.1403 90 90 90 Pbnm |
|
atom x y z |
|
Na .9771 .0802 .25 |
|
Mg 0 .5 0 |
|
F1 .1019 .4697 .25 |
|
F2 .6750 .3110 .0619 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
NaMgF3 |
| |
Martin C D, Crichton W A, Liu H, Prakapenka V, Chen J, Parise J B |
|
American Mineralogist 91 (2006) 1703-1706 |
|
Rietveld structure refinement of perovskite and post-perovskite phases of |
|
NaMgF3 (neighborite) at high pressures |
|
Locality: synthetic |
|
Sample: (b), P = 54 GPa |
|
_database_code_amcsd 0004240 |
|
2.7145 8.393 6.8512 90 90 90 Cmcm |
|
atom x y z |
|
Na 0 .2567 .25 |
|
Mg 0 0 0 |
|
F1 .5 .4242 .25 |
|
F2 .5 .1402 .0676 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
NaMgF3 |
| |
Martin C D, Crichton W A, Liu H, Prakapenka V, Chen J, Parise J B |
|
American Mineralogist 91 (2006) 1703-1706 |
|
Rietveld structure refinement of perovskite and post-perovskite phases of |
|
NaMgF3 (neighborite) at high pressures |
|
Locality: synthetic |
|
Sample: (c), P = 54 GPa |
|
_database_code_amcsd 0004241 |
|
2.7164 8.381 6.8487 90 90 90 Cmcm |
|
atom x y z |
|
Na 0 .2422 .25 |
|
Mg 0 0 0 |
|
F1 .5 .4433 .25 |
|
F2 .5 .1385 .0579 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
NaMgF3 |
| |
Martin C D, Crichton W A, Liu H, Prakapenka V, Chen J, Parise J B |
|
American Mineralogist 91 (2006) 1703-1706 |
|
Rietveld structure refinement of perovskite and post-perovskite phases of |
|
NaMgF3 (neighborite) at high pressures |
|
Locality: synthetic |
|
Sample: (d), P = 54 GPa |
|
_database_code_amcsd 0004242 |
|
2.7143 8.393 6.846 90 90 90 Cmc2_1 |
|
atom x y z |
|
Na 0 .2531 .0036 |
|
Mg 0 .0129 .2556 |
|
F1 0 .9251 0 |
|
F2 0 .6286 .1551 |
|
F3 0 .6554 .7902 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Suanite |
|
Guo G-C, Cheng W-D, Chen J-T, Zhuang H-H, Huang J-S, Zhang Q-E |
 |
Acta Crystallographica C51 (1995) 2469-2471 |
|
Monoclinic Mg2B2O5 |
|
Locality: synthetic |
|
_database_code_amcsd 0010304 |
|
9.197 3.1228 12.303 90 104.26 90 P2_1/c |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .1023 .2133 .18580 .0056 .0080 .0060 .0035 .0000 .0018 .0009 |
|
Mg2 .6440 .2961 .89470 .0065 .0067 .0070 .0063 -.0018 .0021 -.0009 |
|
B1 .3573 -.228 .3411 .0050 .006 .007 .004 .000 .0030 .004 |
|
B2 .1683 -.654 -.0606 .0050 .006 .004 .006 .000 .003 -.001 |
|
O1 .4957 -.8020 .1370 .0071 .0030 .008 .0090 .001 .0020 .000 |
|
O2 .2582 -.2780 .2381 .0058 .0060 .006 .0050 .001 .0000 .002 |
|
O3 .1804 .2200 .0463 .0071 .0090 .008 .0040 -.001 .0010 .001 |
|
O4 -.0535 -.2910 .1522 .0065 .0060 .008 .0040 .001 -.0010 .002 |
|
O5 .3005 -.4260 -.0693 .0069 .0060 .011 .0040 -.0030 .0020 .0000 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Topaz |
|
Chen J, Lager G A, Kunz M, Hansen T C, Ulmer P |
|
Acta Crystallographica E61 (2005) i253-i255 |
|
A Rietveld refinement using neutron powder diffraction data of a |
|
fully deuterated topaz, Al2SiO4(OD)2 |
|
Locality: synthetic |
|
_database_code_amcsd 0010464 |
|
4.72820 8.9320 8.4309 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .9071 .1325 .0779 .0030 |
|
Si .4032 .9404 .25 .0002 |
|
O1 .7080 .0260 .25 .0015 |
|
O2 .4431 .7551 .25 .0017 |
|
O3 .2129 .9922 .0946 .0031 |
|
O4 .5917 .2504 .0661 .0048 |
|
D1 .4400 .1858 .1031 .5 .0450 |
|
D2 .5320 .2811 .1675 .5 .0480 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Kieftite |
|
He T, Chen J, Rosenfeld H D, Subramanian M A |
| |
Chemistry of Materials 18 (2006) 759-762 |
|
Thermoelectric properties of indium-filled skutterudites |
|
Locality: synthetic |
|
_database_code_amcsd 0017605 |
|
9.05294 9.05294 9.05294 90 90 90 Im3 |
|
atom x y z occ Uiso |
|
Co .25 .25 .25 .0035 |
|
Sb 0 .33557 .15823 .0054 |
|
In 0 0 0 .2 .036 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
B Ga O4 Sr |
| |
Yang Z, Liang J, Chen X, Chen J |
| |
Journal of Solid State Chemistry 165 (2002) 119-124 |
|
Ab intio structure determination of a new compound, |
|
beta-SrGaBO4,from powder diffraction data |
|
_cod_database_code 1100052 |
|
_database_code_amcsd 0018236 |
|
15.3706 8.9921 5.9191 90 90 90 P2_12_12 |
|
atom x y z |
|
Sr1 .1218 -.0716 .5001 |
|
Sr2 .5220 .2863 .0076 |
|
Ga1 .3498 .0341 .7571 |
|
Ga2 .3412 .0428 .2499 |
|
O1 .0981 -.0364 -.003 |
|
O2 .4015 -.1264 .272 |
|
O3 .3671 .1505 .5041 |
|
O4 .5941 .1461 .683 |
|
O5 .2323 -.0386 .198 |
|
O6 .2278 -.0007 .795 |
|
O7 .3950 .1300 .0080 |
|
O8 .0306 .1794 .478 |
|
B1 .1850 -.0317 .0050 |
|
B2 .0850 .2950 .5300 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Boron |
| |
Oganov A R, Chen J, Gatti C, Ma Y, Ma Y, Glass C W, Liu Z, Yu T, Kurakevych O O, Solozhenko V L |
| |
Nature 457 (2009) 863-867 |
|
Ionic high-pressure form of elemental boron |
|
Note: theoretical calculation |
|
_database_code_amcsd 0014681 |
|
5.054 5.620 6.987 90 90 90 Pnnm |
|
atom x y z |
|
B1 .1702 .5206 0 |
|
B2 .1606 .2810 .3743 |
|
B3 .3472 .0924 .2093 |
|
B4 .3520 .2711 0 |
|
B5 .1644 .0080 0 |
|
|
| 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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