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Al B5 Li2 O10 |
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He M, Li H, Chen X, Xu Y, Xu T |
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Acta Crystallographica C57 (2001) 1010-1011 |
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A structural study of LiAlB5O10 |
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_cod_database_code 1100061 |
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_database_code_amcsd 0018241 |
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7.0402 14.9404 7.0433 90 90.7020 90 P2_1/c |
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atom x y z |
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Li1 .10330 .17197 -.00053 |
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Li2 .30626 .57076 .08541 |
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Al .14974 .37577 .03729 |
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B1 -.20982 .27914 -.02048 |
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B2 .20154 .47201 .40124 |
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B3 .24323 .49977 -.26461 |
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B4 .45556 .24680 .00024 |
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B5 .67924 .12016 -.00738 |
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O1 -.07948 .34515 -.03203 |
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O2 .27404 .27577 .01353 |
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O3 .14951 .40908 .27338 |
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O4 .24280 .46799 -.08301 |
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O5 .28242 .55170 .35823 |
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O6 .16369 .44861 .58969 |
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O7 .49563 .15948 .02629 |
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O8 -.16799 .19115 .00542 |
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O9 -.39874 .30678 -.03956 |
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O10 .31935 .58014 -.30375 |
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KCaF(CO3) |
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Chen X L, He M, Xu Y P, Li H Q, Tu Q Y |
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Acta Crystallographica E60 (2004) i50-i51 |
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KCaF(CO3) from X-ray powder data |
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_database_code_amcsd 0010426 |
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5.10093 5.10093 4.45510 90 90 120 P-6m2 |
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atom x y z Uiso |
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K 0 0 0 .0126 |
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Ca 1/3 2/3 .5 .0100 |
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C 2/3 1/3 .5 .018 |
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O .8120 .1880 .5 .0129 |
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F 1/3 2/3 0 .01960 |
|
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| Download AMC data (View Text File)
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Scorodite |
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Xu Y, Zhou G P, Zheng X F |
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Acta Crystallographica E63 (2007) i67-i69 |
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Redetermination of iron(III) arsenate dihydrate |
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Locality: synthetic |
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_database_code_amcsd 0010474 |
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8.942 10.075 10.339 90 90 90 Pbca |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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As .03548 .13613 .15181 .00784 .0082 .0061 .0092 .00017 .00019 -.00045 |
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Fe .14664 -.18243 .12664 .00875 .0091 .0076 .0096 .0001 .0001 -.0002 |
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O1 .0069 -.0295 .1428 .0109 .0099 .0058 .0170 .0002 .0017 .0000 |
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O2 .2139 .1654 .1093 .0129 .0101 .0096 .0190 -.0021 .0031 -.0022 |
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O3 .0037 .1951 .3012 .0123 .0167 .0106 .0098 .0016 -.0001 -.0027 |
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O4 -.0834 .2159 .0511 .0139 .0165 .0129 .0121 .0055 -.0048 -.0022 |
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O1W .2293 -.1175 .3004 .0143 .0121 .0177 .0132 -.0034 -.0014 .0012 |
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H1A .189 -.153 .365 .021 |
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H1B .321 -.108 .319 .021 |
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O2W .3285 -.0701 .0547 .0181 .0215 .0083 .0246 -.0004 .0069 .0002 |
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H2A .359 -.093 -.018 .027 |
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H2B .315 .0120 .063 .027 |
|
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Gysinite-(Nd) |
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Feng W J, Zhou G P, Liu Z B, Xu Y |
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Acta Crystallographica E63 (2007) i174-i174 |
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Nd(CO3)(OH) from single-crystal data |
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Locality: synthetic |
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_database_code_amcsd 0010477 |
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7.231 4.964 8.489 90 90 90 Pnma |
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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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Nd .35584 .25 .83332 .00774 .0073 .0066 .0093 0 .00035 0 |
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C .1960 -.25 .6793 .0074 .007 .006 .009 0 .0028 0 |
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O1 .1525 -.0258 .6121 .0095 .0106 .0075 .0103 .0010 .0005 .0007 |
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O2 .0386 .25 .8949 .0144 .010 .024 .0089 0 .0002 0 |
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O3 .2941 -.25 .8032 .0141 .021 .008 .0140 0 -.0064 0 |
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H 0 .154 .970 .5 .017 |
|
|
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Al2 B2 Na2 O7 |
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He M, Chen X, Zhou T, Hu B, Xu Y, Xu T |
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Journal of Alloys and Compounds 327 (2001) 210-214 |
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Crystal structureand infrared spectra of Li2Al2B2O7 |
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_cod_database_code 1100047 |
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_database_code_amcsd 0018235 |
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4.8113 4.8113 15.2781 90 90 120 P-31c |
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atom x y z |
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Al 1/3 2/3 .6374 |
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B1 1/3 2/3 .0978 |
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Na1 0 0 0 |
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Na2 0 0 .25 |
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O1 .9704 .6087 .8916 |
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O2 .6666 1/3 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
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Al2 B2 Na2 O7 |
| |
He M, Chen X, Zhou T, Hu B, Xu Y, Xu T |
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Journal of Alloys and Compounds 327 (2001) 210-214 |
|
Crystal structureand infrared spectra of Li2Al2B2O7 |
|
_cod_database_code 1100064 |
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_database_code_amcsd 0018243 |
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4.8113 4.8113 15.2781 90 90 120 P-31c |
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atom x y z |
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Al 1/3 2/3 .6374 |
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B1 1/3 2/3 .0978 |
|
Na1 0 0 0 |
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Na2 0 0 .25 |
|
O1 .9704 .6087 .8916 |
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O2 .6666 1/3 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
B Ca Ga O4 |
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Yang Z, Liang J, Chen X, Xu T, Xu Y |
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Journal of Alloys and Compounds 327 (2001) 215-219 |
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Synthesis and crystal structure of a new compound CaGaBO4 |
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_cod_database_code 1100046 |
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_database_code_amcsd 0018234 |
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15.473 8.2940 5.8392 90 90 90 Ccc2 |
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atom x y z |
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B .405 .728 .357 |
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Ca .4110 .8560 -.102 |
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Ga .2949 .4869 .141 |
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O1 .2365 .4666 .398 |
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O2 .4412 .8743 .318 |
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O3 .3685 .6733 .155 |
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O4 .3753 .6933 .567 |
|
|
| Download AMC data (View Text File)
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|
| |
|
B Ca Ga O4 |
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Yang Z, Liang J, Chen X, Xu T, Xu Y |
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Journal of Alloys and Compounds 327 (2001) 215-219 |
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Synthesis and crystal structure of a new compound CaGaBO4 |
|
_cod_database_code 1100056 |
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_database_code_amcsd 0018239 |
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15.473 8.2940 5.8392 90 90 90 Ccc2 |
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atom x y z |
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B .405 .728 .357 |
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Ca .4110 .8560 -.102 |
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Ga .2949 .4869 .141 |
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O1 .2365 .4666 .398 |
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O2 .4412 .8743 .318 |
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O3 .3685 .6733 .155 |
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O4 .3753 .6933 .567 |
|
|
| Download AMC data (View Text File)
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|
| |
|
In(PO4)*2H2O |
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Xu Y, Koh L L, An L H, Xu R R, Qiu S L |
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Journal of Solid State Chemistry 117 (1995) 373-378 |
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A comparative study of a novel microporous indiumphosphate and other |
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M(III)X(V)O4-type microporous materials |
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_database_code_amcsd 0013871 |
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8.842 10.187 10.327 90 90 90 Pbca |
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atom x y z |
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In .1527 .6723 .8691 |
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P .0327 .3581 .8481 |
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O3 -.0062 .8040 .7887 |
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O4 .0816 .7086 .0604 |
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O5 .3045 .8324 .8919 |
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O6 .0049 .5079 .8520 |
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O1 .3440 .5560 .9484 |
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O2 .2332 .6048 .6840 |
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H1a .3192 .4748 .9443 |
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H1b .3726 .5733 .0298 |
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H2a .2241 .6601 .6328 |
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H2b .3282 .5805 .6770 |
|
|
| Download AMC data (View Text File)
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|
| |
|
AlN |
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Xu Y N, Ching W Y |
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Physical Review B 48 (1993) 4335-4351 |
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Electronic, optical, and structural properties of some wurtzite crystals |
|
_database_code_amcsd 0015171 |
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3.110 3.110 4.980 90 90 120 P6_3mc |
|
atom x y z |
|
Al 2/3 1/3 0 |
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N 2/3 1/3 .382 |
|
|
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|
| |
|
GaN |
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Xu Y N, Ching W Y |
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Physical Review B 48 (1993) 4335-4351 |
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Electronic, optical, and structural properties of some wurtzite crystals |
|
_database_code_amcsd 0015172 |
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3.190 3.190 5.189 90 90 120 P6_3mc |
|
atom x y z |
|
Ga 2/3 1/3 0 |
|
N 2/3 1/3 .375 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Bromellite |
|
Xu Y N, Ching W Y |
| |
Physical Review B 48 (1993) 4335-4351 |
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Electronic, optical, and structural properties of some wurtzite crystals |
|
_database_code_amcsd 0015173 |
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2.698 2.698 4.380 90 90 120 P6_3mc |
|
atom x y z |
|
Be 2/3 1/3 0 |
|
O 2/3 1/3 .378 |
|
|
| Download AMC data (View Text File)
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|
| |
|
BN |
| |
Xu Y N, Ching W Y |
| |
Physical Review B 48 (1993) 4335-4351 |
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Electronic, optical, and structural properties of some wurtzite crystals |
|
_database_code_amcsd 0015174 |
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2.536 2.536 4.199 90 90 120 P6_3mc |
|
atom x y z |
|
B 2/3 1/3 0 |
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N 2/3 1/3 .375 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Moissanite |
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Xu Y N, Ching W Y |
| |
Physical Review B 48 (1993) 4335-4351 |
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Electronic, optical, and structural properties of some wurtzite crystals |
|
_database_code_amcsd 0015175 |
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3.076 3.076 5.048 90 90 120 P6_3mc |
|
atom x y z |
|
Si 2/3 1/3 0 |
|
C 2/3 1/3 .375 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Zincite |
|
Xu Y N, Ching W Y |
| |
Physical Review B 48 (1993) 4335-4351 |
|
Electronic, optical, and structural properties of some wurtzite crystals |
|
_database_code_amcsd 0015176 |
|
3.249 3.249 5.207 90 90 120 P6_3mc |
|
atom x y z |
|
Zn 2/3 1/3 0 |
|
O 2/3 1/3 .345 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Greenockite |
|
Xu Y N, Ching W Y |
| |
Physical Review B 48 (1993) 4335-4351 |
|
Electronic, optical, and structural properties of some wurtzite crystals |
|
_database_code_amcsd 0015177 |
|
4.137 4.137 6.7144 90 90 120 P6_3mc |
|
atom x y z |
|
Cd 2/3 1/3 0 |
|
S 2/3 1/3 .375 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cadmoselite |
|
Xu Y N, Ching W Y |
| |
Physical Review B 48 (1993) 4335-4351 |
|
Electronic, optical, and structural properties of some wurtzite crystals |
|
_database_code_amcsd 0015178 |
|
4.2985 4.2985 7.0152 90 90 120 P6_3mc |
|
atom x y z |
|
Cd 2/3 1/3 0 |
|
Se 2/3 1/3 .375 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wurtzite |
|
Xu Y N, Ching W Y |
| |
Physical Review B 48 (1993) 4335-4351 |
|
Electronic, optical, and structural properties of some wurtzite crystals |
|
Note: 2H polytype |
|
_database_code_amcsd 0015179 |
|
3.811 3.811 6.234 90 90 120 P6_3mc |
|
atom x y z |
|
Zn 2/3 1/3 0 |
|
S 2/3 1/3 .375 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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