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Phoenicochroite |
 |
Williams S A, McLean W J, Anthony J W |
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American Mineralogist 55 (1970) 784-792 |
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A study of phoenicochroite - its structure and properties |
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14.001 5.675 7.137 90 115.22 90 C2/m |
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atom x y z Biso |
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Pb1 .4794 0 .2328 .82 |
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Pb2 .3569 .5 .3870 .94 |
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Cr .1693 0 .1593 .97 |
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O1 .0930 0 .8984 2.8 |
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O2 .2989 0 .2005 1.4 |
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O3 .1448 .2345 .2662 2.6 |
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O4 .5 .2413 .5 2.0 |
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Hemihedrite |
 |
McLean W J, Anthony J W |
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American Mineralogist 55 (1970) 1103-1114 |
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The crystal structure of hemihedrite |
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9.497 11.443 10.841 120.50 92.10 55.83 P-1 |
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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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Pb1 .2591 .1116 .2594 .0060 .0051 .0040 -.0031 -.0009 .0016 |
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Pb2 .2616 .0862 .6568 .0043 .0039 .0039 -.0021 -.0007 .0019 |
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Pb3 .9306 .2442 .0306 .0052 .0045 .0041 -.0028 -.0010 .0022 |
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Pb4 .7307 .4165 .7513 .0078 .0070 .0058 -.0045 -.0028 .0044 |
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Pb5 .3171 .4530 .5316 .0072 .0071 .0048 -.0052 -.0030 .0040 |
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Zn 0 .5 0 .0051 .0047 .0036 -.0031 -.0015 .0024 |
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Cr1 .9591 .0752 .3555 .0067 .0053 .0045 -.0042 -.0017 .0026 |
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Cr2 .5642 .1758 .1535 .0047 .0047 .0040 -.0023 -.0012 .0028 |
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Cr3 .4470 .3246 .8369 .0041 .0041 .0040 -.0022 -.0008 .0019 |
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Si .0229 .4516 .6594 .0033 .0010 .0010 -.0008 .0001 .0004 |
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O1 .7535 .2193 .4835 2.12 |
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O2 .1079 .0778 .4436 2.38 |
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O3 .9940 .1184 .7361 1.92 |
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O4 .9677 .1120 .2294 2.36 |
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O5 .5101 .1407 .2712 1.54 |
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O6 .4318 .1992 .0573 2.16 |
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O7 .7772 .0082 .0274 2.06 |
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O8 .5405 .3585 .2686 1.76 |
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O9 .5990 .2969 .9141 1.87 |
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O10 .4559 .3985 .7442 2.45 |
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O11 .2385 .4815 .9767 .97 |
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O12 .4794 .1360 .7183 1.54 |
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O13 .2089 .3053 .5120 1.60 |
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O14 .0421 .3859 .7677 1.20 |
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O15 .9931 .3717 .2568 .92 |
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O16 .8475 .4788 .6134 1.18 |
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F .1425 .2488 .9318 .87 |
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Chondrodite |
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Gibbs G V, Ribbe P H, Anderson C P |
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American Mineralogist 55 (1970) 1182-1194 |
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The crystal structures of the humite minerals. II. Chondrodite |
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4.7284 10.2539 7.8404 109.059 90 90 P2_1/b |
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atom x y z occ Biso |
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Mg1 .5 0 .5 .95 .49 |
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Fe1 .5 0 .5 .05 .49 |
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Mg2 .0091 .1731 .3055 .45 |
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Mg3 .4915 .8867 .0791 .43 |
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Si .0768 .1441 .7038 .20 |
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O1 .7787 .0009 .2937 .36 |
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O2 .7280 .2404 .1252 .40 |
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O3 .2255 .1682 .5275 .35 |
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O4 .2649 .8546 .2943 .42 |
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OH .2656 .0582 .1018 .35 .50 |
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F .2656 .0582 .1018 .65 .50 |
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Legrandite |
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McLean W J, Anthony J W, Finney J J, Laughon R B |
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American Mineralogist 56 (1971) 1147-1154 |
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The crystal structure of legrandite |
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12.805 7.933 10.215 90 104.388 90 P2_1/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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As1 .1499 .0548 .2202 .000829 .001470 .000817 -.000076 -.000020 .000191 |
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As2 .3853 .4221 .2140 .000829 .001510 .000766 .000102 .000102 -.000350 |
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Zn1 .4031 .0500 .3896 .001430 .003416 .001813 -.000076 -.000122 .000064 |
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Zn2 .2529 .3314 .4625 .001024 .003377 .002043 -.000178 .000081 -.000191 |
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Zn3 .3620 .8063 .1282 .001706 .001986 .001992 .000102 -.000102 .000573 |
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Zn4 .0100 .2417 .4408 .001479 .004846 .002502 -.000025 .000428 -.000223 |
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O1 .269 .955 .260 .002048 .003218 .001685 .001347 -.000183 -.000924 |
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O2 .140 .159 .073 .001349 .003297 .000715 .000965 -.000774 -.000637 |
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O3 .133 .188 .340 .000211 .009375 .001787 -.000991 .000000 -.000924 |
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O4 .050 .913 .200 .002519 .003575 .002298 -.002185 .000978 -.002007 |
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O5 .479 .950 .241 .001625 .003337 .002196 -.000864 .000815 -.002612 |
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O6 .352 .344 .057 .003543 .004211 -.000562 -.000584 .000957 -.002484 |
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O7 .344 .290 .320 .001609 .001708 .001583 -.000432 .001589 .004077 |
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O8 .320 .608 .218 .002178 .003655 .002017 .001042 .000550 .000701 |
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O9 .081 .534 .143 .003071 .006555 .006052 -.000407 .000957 .003026 |
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O10 .448 .663 .014 .001381 .003774 .001634 .001194 .000265 -.000159 |
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O11 .275 .578 .468 .003153 .006952 .001226 .000152 .001446 -.000733 |
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O12 .089 .731 .435 .002698 .010090 .005439 .000381 .000407 .000064 |
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Fluorapophyllite |
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Colville A A, Anderson C P, Black P M |
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American Mineralogist 56 (1971) 1222-1233 |
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Refinement of the crystal structure of apophyllite I. X-ray diffraction and |
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physical properties |
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8.963 8.963 15.804 90 90 90 P4/mnc |
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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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K 0 0 .5 .84 .006224 .006224 .004985 0 0 0 |
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Na 0 0 .5 .16 .006224 .006224 .004985 0 0 0 |
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Ca .1102 .2460 0 .001805 .002116 .000601 .000199 0 0 |
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Si .2258 .0864 .1900 .001712 .001712 .000801 -.000093 -.000300 .000000 |
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O1 .3635 .1365 .25 .002490 .002490 .000601 -.000311 -.000406 -.000406 |
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O2 .0843 .1899 .2177 .002116 .003205 .001782 .000996 -.000106 -.000600 |
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O3 .2642 .1020 .0923 .003019 .003112 .001001 .000311 -.000406 -.000194 |
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F 0 0 0 .001712 .001712 .002893 0 0 0 |
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Wat4 .2128 .4498 .0900 .008216 .003517 .001501 -.000405 -.000106 -.000706 |
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Connellite |
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McLean W J, Anthony J W |
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American Mineralogist 57 (1972) 426-438 |
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The disordered, "zeolite-like" structure of connellite |
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15.78 15.78 9.10 90 90 120 P-62c |
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atom x y z occ Biso |
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Cu1 .2032 0 .5 .5 1.1 |
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Cu1A .7986 0 .5 .5 1.3 |
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Cu2 .3595 .0149 .25 .5 1.6 |
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Cu2A .3591 .3415 .25 .5 0.8 |
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Cu3 .3349 .1678 .75 .5 1.2 |
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Cu4 .5012 0 .5 .5 1.2 |
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Cu5 0 0 0 .048 1.26 |
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S .6667 .3333 .25 .133 2.0 |
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Cl1 .2767 .1418 .25 .5 0.9 |
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Cl2 .562 .451 .75 .167 1.8 |
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N .6667 .3333 .25 .034 2.0 |
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OH1 .451 .077 .092 0.5 |
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OH1A .450 .366 .088 0.2 |
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OH3 .324 .067 .615 0.0 |
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OH3A .329 .254 .599 0.9 |
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OH5 .152 .080 .594 1.8 |
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OH7 .562 .451 .75 .333 1.8 |
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O8 .636 .268 .1184 .267 2.5 |
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O9 .622 .396 .25 .133 2.5 |
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O10 .775 .396 .25 .133 2.5 |
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O11 .622 .244 .25 .100 2.5 |
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OH12 .512 .258 .695 .5 5.6 |
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Yavapaiite |
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Anthony J W, McLean W J, Laughon R B |
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American Mineralogist 57 (1972) 1546-1549 |
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The crystal structure of yavapaiite: A discussion |
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8.150 5.162 7.855 90 94.87 90 C2/m |
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atom x y z Biso |
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Fe 0 0 0 .45 |
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K 0 0 .5 1.50 |
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S .3700 0 .2020 .47 |
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O1 .2369 0 .0628 .89 |
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O2 .3124 0 .3700 1.49 |
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O3 .4741 .2330 .1810 1.08 |
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Reichenbachite |
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Anderson J B, Shoemaker G L, Kostiner E, Ruszala F A |
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American Mineralogist 62 (1977) 115-121 |
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The crystal structure of synthetic Cu5(PO4)2(OH)4, a polymorph of |
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pseudomalachite |
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9.186 10.684 4.461 90 92.31 90 P2_1/a |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu1 0 0 0 .001632 .000920 .017239 0 .002444 0 |
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Cu2 .36470 .07582 .02040 .000772 .000810 .017616 .000229 -.000122 -.001050 |
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Cu3 .13548 .26393 .03540 .001128 .000767 .015225 .000382 -.001039 -.000735 |
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P .38740 .29890 .47930 .000712 .000723 .011199 -.000178 .000122 -.000157 |
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O1 -.0023 .1282 .2997 .001513 .001577 .016861 .000229 .000000 -.001627 |
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O2 .2932 .2155 .2560 .000920 .000964 .013841 -.000051 -.001100 -.000892 |
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O3 .2896 .3826 .6570 .003086 .001424 .020636 .000535 .002933 -.001732 |
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O4 .4725 .2051 .6834 .001424 .001292 .013967 -.000484 -.001283 .000945 |
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O5 .0724 .4202 .1625 .001246 .000635 .016106 -.000204 .000978 -.000052 |
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O6 .1687 .0890 -.1646 .001039 .000131 .016484 -.000459 .000917 -.001155 |
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Pseudomalachite |
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Shoemaker G L, Anderson J B, Kostiner E |
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American Mineralogist 62 (1977) 1042-1048 |
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Refinement of the crystal structure of pseudomalachite |
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4.4728 5.7469 17.032 90 91.043 90 P2_1/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu1 0 0 0 .015626 .007418 .001138 0 .001412 0 |
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Cu2 .0461 .4726 .08560 .014751 .009538 .000655 .003210 -.000098 .000102 |
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Cu3 -.0171 .3287 .25705 .015501 .006586 .000922 -.000973 -.001280 .000204 |
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P .5255 .0942 .13480 .009375 .007418 .000638 -.000097 -.000098 .000000 |
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O1 .7109 .1561 .0622 .014500 .011733 .000879 .000973 .000854 .000102 |
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O2 .3242 .3059 .1511 .015251 .009538 .000776 .005545 -.000263 -.000230 |
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O3 .7405 .0762 .2077 .014876 .006510 .000853 .000195 -.001149 .000204 |
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O4 .3487 .8725 .1247 .017501 .011354 .001535 -.002918 -.000788 -.000026 |
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OH5 .1722 .3201 -.0142 .012000 .008554 .000793 .001362 .000000 .000128 |
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OH6 .1521 .0719 .3166 .011000 .006207 .000707 -.000875 -.000427 .000281 |
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Ludjibaite |
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Shoemaker G L, Anderson J B, Kostiner E |
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American Mineralogist 66 (1981) 169-175 |
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The crystal structure of a third polymorph of Cu5(PO4)2(OH)4 |
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Note: related to pseudomalachite and ludjibaite |
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4.445 5.873 8.668 103.62 90.35 93.02 P-1 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu1 0 .5 .5 .010281 .003926 .003489 -.000494 -.002876 .000156 |
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Cu2 0 0 0 .009393 .004080 .001762 -.001878 -.000669 .001042 |
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Cu3 0 .5 0 .011170 .003310 .003947 -.000593 .003678 .000729 |
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Cu4 .03434 -.03012 .32894 .011677 .006158 .001515 -.003657 .000201 .000781 |
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P .5087 .3265 .22657 .005458 .004080 .001868 -.000692 .000268 .000521 |
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O1 .6980 .3087 .0767 .012820 .006543 .002502 -.002471 .002274 .001198 |
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O2 .7054 .2946 .3657 .010154 .006774 .002925 -.002471 -.002608 .001302 |
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O3 .2844 .1029 .1873 .009900 .007390 .002114 -.004646 .000067 .000781 |
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O4 .6632 .4524 .7330 .012693 .006466 .005815 .003756 .000869 .000521 |
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OH5 .1695 .1955 .5272 .007743 .005388 .002114 -.000988 -.000535 .001198 |
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OH6 .1551 .2078 .8721 .006981 .004618 .001938 -.000593 .000669 .000781 |
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Amesite |
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Anderson C S, Bailey S W |
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American Mineralogist 66 (1981) 185-195 |
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A new cation ordering pattern in amesite-2H2 |
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Locality: Saranovskoye chromite deposit, North Urals Mountains, USSR |
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5.307 9.195 14.067 90.1 90.3 90 C1 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si1 0 0 .0410 .513 0.0136 0.0035 0.0014 0.0013 0.0003 -.0001 |
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Al1 0 0 .0410 .486 0.0136 0.0035 0.0014 0.0013 0.0003 -.0001 |
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Si2 .0023 .3339 .0425 .513 0.0122 0.0031 0.0016 0.0008 0.0005 -.0002 |
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Al2 .0023 .3339 .0425 .486 0.0122 0.0031 0.0016 0.0008 0.0005 -.0002 |
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Si11 .0136 .0058 .5410 .513 0.0137 0.0031 0.0016 0.0012 0.0003 -.0001 |
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Al11 .0136 .0058 .5410 .486 0.0137 0.0031 0.0016 0.0012 0.0003 -.0001 |
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Si22 .5073 .1709 .5424 .513 0.0139 0.0032 0.0013 0.0006 0.0001 -.0001 |
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Al22 .5073 .1909 .5024 .486 0.0139 0.0032 0.0013 0.0006 0.0001 -.0001 |
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Mg1 .1695 .1683 .2377 .654 0.0115 0.0032 0.0015 0.0004 0.0005 0.0000 |
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Al1 .1695 .1683 .2377 .339 0.0115 0.0032 0.0015 0.0004 0.0005 0.0000 |
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Mg2 .6698 -.0031 .2374 .654 0.0135 0.0039 0.0018 0.0008 0.0002 -.0001 |
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Al2 .6698 -.0031 .2374 .339 0.0135 0.0039 0.0018 0.0008 0.0002 -.0001 |
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Mg3 .6763 .3335 .2377 .654 0.0116 0.0031 0.0015 0.0010 0.0003 -.0002 |
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Al3 .6763 .3335 .2377 .339 0.0116 0.0031 0.0015 0.0010 0.0003 -.0002 |
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Mg11 .3434 .3400 .7380 .654 0.0125 0.0031 0.0016 0.0008 0.0001 -.0003 |
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Al11 .3434 .3400 .7380 .339 0.0125 0.0031 0.0016 0.0008 0.0001 -.0003 |
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Mg22 .3433 .0115 .7367 .654 0.0132 0.0030 0.0015 0.0004 0.0002 0.0000 |
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Al22 .3433 .0115 .7367 .339 0.0132 0.0030 0.0015 0.0004 0.0002 0.0000 |
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Mg33 .8372 .1750 .7381 .654 0.0130 0.0032 0.0016 0.0012 0.0002 -.0001 |
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Al33 .8372 .1750 .7381 .339 0.0130 0.0032 0.0016 0.0012 0.0002 -.0001 |
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O1 -.0047 -.0019 .1585 0.0220 0.0059 0.0014 0.0020 -.0002 -.0002 |
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O2 .0066 .3351 .1659 0.0150 0.0040 0.0016 0.0015 0.0001 0.0000 |
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O3 .9768 .1603 .0025 0.0180 0.0037 0.0022 0.0008 0.0009 -.0004 |
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O4 .7228 -.0422 .0005 0.0140 0.0048 0.0022 0.0000 0.0001 0.0003 |
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O5 .7027 .3827 .0023 0.0130 0.0036 0.0022 0.0016 -.0002 -.0003 |
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O11 .0274 .0092 .6582 0.0160 0.0044 0.0014 0.0013 0.0004 0.0001 |
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O22 .4979 .1657 .6659 0.0150 0.0040 0.0015 0.0002 0.0003 -.0001 |
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O33 .2862 .0478 .4983 0.0140 0.0044 0.0022 0.0007 0.0001 -.0010 |
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O44 .4330 .3447 .5036 0.0180 0.0036 0.0021 0.0018 -.0010 0.0002 |
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O55 .8071 .1229 .5031 0.0150 0.0039 0.0022 0.0024 0.0009 0.0000 |
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Oh1 .5071 .1607 .1656 0.0250 0.0078 0.0014 0.0000 0.0005 -.0003 |
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Oh2 .3447 .0004 .3062 0.0230 0.0066 0.0015 -.0033 0.0010 -.0004 |
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Oh3 .3388 .3373 .3071 0.0240 0.0042 0.0015 0.0014 0.0000 0.0002 |
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Oh4 .8345 .1594 .3067 0.0140 0.0101 0.0014 0.0027 0.0009 0.0005 |
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Oh11 -.0009 .3523 .6659 0.0200 0.0051 0.0014 0.0014 0.0001 0.0002 |
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Oh22 .6859 .3562 .8057 0.0160 0.0051 0.0016 0.0003 0.0005 -.0006 |
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Oh33 .6573 .0078 .8074 0.0180 0.0042 0.0015 0.0003 -.0001 0.0002 |
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Oh44 .1815 .1651 .8070 0.0210 0.0042 0.0014 0.0020 0.0005 0.0004 |
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H1 .507 .156 .104 2. |
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H2 .304 .037 .365 2. |
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H3 .362 .346 .365 2. |
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H4 .818 .133 .368 2. |
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H11 .982 .387 .624 2. |
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H22 .689 .382 .869 2. |
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H33 .677 .962 .863 2. |
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H44 .145 .151 .871 2. |
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Olivine |
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Nord A G, Annersten H, Filippidis A |
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American Mineralogist 67 (1982) 1206-1211 |
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The cation distribution in synthetic Mg-Fe-Ni olivines |
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sample H2 |
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4.762 10.244 5.989 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ni1 0 0 0 .45 -0.9 |
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Mg1 0 0 0 .43 -0.9 |
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Fe1 0 0 0 .12 -0.9 |
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Mg2 .989 .278 .25 .71 -0.9 |
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Fe2 .989 .278 .25 .22 -0.9 |
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Ni2 .989 .278 .25 .07 -0.9 |
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Si .418 .098 .25 -2.3 |
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O1 .776 .102 .25 -2.3 |
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O2 .207 .470 .25 -2.3 |
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O3 .274 .163 .029 -2.3 |
|
|
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|   |
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Olivine |
| |
Nord A G, Annersten H, Filippidis A |
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American Mineralogist 67 (1982) 1206-1211 |
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The cation distribution in synthetic Mg-Fe-Ni olivines |
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sample H4 |
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4.747 10.193 5.951 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ni1 0 0 0 .68 0.90 |
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Mg1 0 0 0 .30 0.90 |
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Fe1 0 0 0 .02 0.90 |
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Mg2 .986 .277 .25 .72 0.90 |
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Fe2 .986 .277 .25 .06 0.90 |
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Ni2 .986 .277 .25 .22 0.90 |
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Si .426 .096 .25 -0.3 |
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O1 .779 .101 .25 -0.3 |
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O2 .207 .458 .25 -0.3 |
|
O3 .265 .167 .035 -0.3 |
|
|
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Donpeacorite |
 |
Petersen E U, Anovitz L M, Essene E J |
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American Mineralogist 69 (1984) 472-480 |
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Donpeacorite, (Mn,Mg)MgSi2O6, a new orthopyroxene and its proposed phase |
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relations in the system MnSiO3-MgSiO3-FeSiO3 |
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18.384 8.878 5.226 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 .3751 .6543 .8721 .00051 0.0025 0.0055 0.00001 -.00010 -.0003 |
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Mg2 .3776 .4801 .3684 .47 .00066 0.0034 0.0063 -.00011 -.00015 -.0003 |
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Mn2 .3776 .4801 .3684 .53 .00066 0.0034 0.0063 -.00011 -.00015 -.0003 |
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SiA .2712 .3413 .0484 .00056 0.0022 0.0052 -.00007 -.00016 0.0003 |
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SiB .4749 .3382 .7949 .00045 0.0022 0.0060 -.00010 -.00013 0.0002 |
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O1A .1833 .3379 .0407 .00068 0.0030 0.0061 0.00003 0.00020 -.0008 |
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O2A .3099 .5022 .0467 .00048 0.0028 0.0087 0.00010 0.00010 -.0001 |
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O3A .3017 .2292 .8222 .00072 0.0041 0.0071 0.00004 -.00040 -.0003 |
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O1B .5632 .3402 .7981 .00058 0.0036 0.0041 0.00005 -.00020 0.0003 |
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O2B .4349 .4872 .7028 .00080 0.0033 0.0119 0.00020 0.00010 0.0015 |
|
O2B .4475 .2050 .5902 .00064 0.0043 0.0082 -.00020 -.00007 -.0021 |
|
|
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|
|   |
|
Mullite |
 |
Angel R J, Prewitt C T |
 |
American Mineralogist 71 (1986) 1476-1482 |
|
Crystal structure of mullite: A re-examination of the average structure |
|
7.5785 7.6817 2.8864 90 90 90 Pbam |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .00311 .00266 .01660 .00023 0 0 |
|
AlT .14901 .34026 .5 .56 .00255 .00310 .02206 -.00016 0 0 |
|
SiT .14901 .34026 .5 .25 .00255 .00310 .02206 -.00016 0 0 |
|
AlT* .26247 .20529 .5 .13 .00248 .00326 .01628 .00012 0 0 |
|
SiT* .26247 .20529 .5 .06 .00248 .00326 .01628 .00012 0 0 |
|
Oab .3590 .4218 .5 .0049 .0063 .0176 -.0024 0 0 |
|
Oc .5 0 .5 .39 .0061 .0052 .0609 -.0012 0 0 |
|
Oc* .4498 .0505 .5 .19 .0039 .0026 .0386 -.0003 0 0 |
|
Od .1273 .2186 0 .0053 .0045 .0308 -.0022 0 0 |
|
|
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|
|   |
|
Anorthite |
 |
Angel R J |
 |
American Mineralogist 73 (1988) 1114-1119 |
|
High-pressure structure of anorthite |
|
Sample: P = 1 bar |
|
8.175 12.873 14.170 93.11 115.89 91.28 I-1 |
|
atom x y z Biso |
|
Caooo .2644 .9860 .0864 1.08 |
|
Cazoo .2687 .0323 .5435 .16 |
|
Caoio .7738 .5360 .5416 .60 |
|
Cazio .7632 .5038 .0754 1.17 |
|
Si1oo .0077 .1574 .1042 .49 |
|
Al1oz .0026 .1635 .6123 .46 |
|
Al1mo -.0007 .8145 .1198 .54 |
|
Si1mz .0052 .8178 .6117 .52 |
|
Al2oo .6884 .1125 .1596 .69 |
|
Si2oz .6763 .1050 .6568 .64 |
|
Si2mo .6752 .8810 .1806 .64 |
|
Al2mz .6838 .8746 .6771 .49 |
|
Oa1o .0072 .1239 -.0086 1.31 |
|
Oa1z .9987 .1251 .4905 1.44 |
|
Oa2o .5739 .9891 .1392 .78 |
|
Oa2z .5723 .9906 .6380 .69 |
|
Oboo .8250 .0984 .0928 1.27 |
|
Oboz .7986 .1000 .5927 1.41 |
|
Obmo .8066 .8551 .1266 1.9 |
|
Obmz .8274 .8548 .6182 1.9 |
|
Ocoo .0116 .2778 .1344 .84 |
|
Ocoz .0129 .2938 .6481 .96 |
|
Ocmo .0088 .6794 .1075 .71 |
|
Ocmz .0075 .6921 .5995 .87 |
|
Odoo .1904 .1066 .1854 1.17 |
|
Odoz .2029 .1035 .6929 1.53 |
|
Odmo .1979 .8692 .2213 1.8 |
|
Odmz .1871 .8634 .7086 2.4 |
|
|
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|
|   |
|
Anorthite |
 |
Angel R J |
 |
American Mineralogist 73 (1988) 1114-1119 |
|
High-pressure structure of anorthite |
|
Sample: P = 25 kbar |
|
8.082 12.767 14.032 92.79 115.77 91.68 I-1 |
|
atom x y z Biso |
|
Caooo .263 .987 .0862 .6 |
|
Cazoo .264 .028 .5422 .2 |
|
Caoio .774 .539 .5407 .8 |
|
Cazio .759 .506 .0742 .4 |
|
Si1oo .0096 .1569 .1032 .4 |
|
Al1oz -.0011 .1641 .6132 .4 |
|
Al1mo -.002 .8120 .1189 .6 |
|
Si1mz .0043 .8180 .6120 .5 |
|
Al2oo .691 .114 .1634 .6 |
|
Si2oz .6688 .101 .6527 .8 |
|
Si2mo .671 .8807 .1819 .6 |
|
Al2mz .679 .8722 .6743 .5 |
|
Oa1o .013 .118 -.007 1.4 |
|
Oa1z -.007 .128 .488 1.2 |
|
Oa2o .568 .989 .137 .8 |
|
Oa2z .571 .988 .641 .2 |
|
Oboo .824 .092 .092 1.6 |
|
Oboz .802 .103 .595 1.8 |
|
Obmo .812 .855 .128 1.9 |
|
Obmz .816 .853 .615 2.4 |
|
Ocoo .008 .273 .135 1.1 |
|
Ocoz .006 .294 .648 .6 |
|
Ocmo .009 .681 .108 .8 |
|
Ocmz .003 .690 .599 1.1 |
|
Odoo .187 .100 .183 1.6 |
|
Odoz .206 .108 .692 1.9 |
|
Odmo .187 .865 .223 2.8 |
|
Odmz .198 .868 .708 2.9 |
|
|
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|
|   |
|
Anorthite |
 |
Angel R J |
 |
American Mineralogist 73 (1988) 1114-1119 |
|
High-pressure structure of anorthite |
|
Sample: P = 31 kbar |
|
8.042 12.748 13.964 92.20 115.27 92.65 I-1 |
|
atom x y z Biso |
|
Caooo .2682 .0348 .0401 .44 |
|
Cazoo .2653 .0055 .5767 .80 |
|
Si1oo .0050 .1565 .1033 .32 |
|
Al1oz .9966 .1601 .6136 .6 |
|
Al1mo .9988 .8106 .1209 .4 |
|
Si1mz .0036 .8163 .6111 .63 |
|
Al2oo .6862 .1108 .1673 .39 |
|
Si2oz .6700 .1027 .6498 .39 |
|
Si2mo .6685 .8789 .1739 .38 |
|
Al2mz .6815 .8731 .6842 .5 |
|
Oa1o .982 .126 .9838 .4 |
|
Oa1z .023 .126 .4966 .4 |
|
Oa2o .564 .985 .1346 .4 |
|
Oa2z .574 .991 .6454 .3 |
|
Oboo .833 .092 .1071 .7 |
|
Oboz .782 .097 .5762 .4 |
|
Obmo .787 .858 .1081 .3 |
|
Obmz .840 .848 .6372 .6 |
|
Ocoo .006 .282 .135 1.1 |
|
Ocoz .015 .288 .6534 .9 |
|
Ocmo .996 .676 .1061 .9 |
|
Ocmz .006 .691 .601 1.0 |
|
Odoo .201 .110 .1750 .7 |
|
Odoz .188 .094 .6974 .5 |
|
Odmo .179 .862 .234 1.2 |
|
Odmz .207 .868 .698 .9 |
|
|
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|
|   |
|
Enstatite |
 |
Angel R J, Gasparik T, Finger L W |
 |
American Mineralogist 74 (1989) 599-603 |
|
Crystal structure of a Cr-bearing pyroxene |
|
Sample: Mg1.4Cr.6Si2O6 |
|
9.713 8.910 5.238 90 109.41 90 P2_1/c |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 .2506 .6537 .2253 .946 0.0019 0.0021 0.0034 .0001 .0004 .0008 |
|
Cr1 .2506 .6537 .2253 .054 0.0019 0.0021 0.0034 .0001 .0004 .0008 |
|
Mg2 .2528 .0162 .2209 .479 0.0019 0.0019 0.0044 .0005 .0003 .0002 |
|
Cr2 .2528 .0162 .2209 .521 0.0019 0.0019 0.0044 .0005 .0003 .0002 |
|
SiA .0456 .3387 .2891 .983 0.0020 0.0020 0.0040 -.0003 .0011 .0001 |
|
CrA .0456 .3387 .2891 .017 0.0020 0.0020 0.0040 -.0003 .0011 .0001 |
|
SiB .5493 .8381 .2437 .981 0.0012 0.0017 0.0043 .0002 .0002 .0002 |
|
CrB .5493 .8381 .2437 .019 0.0012 0.0017 0.0043 .0002 .0002 .0002 |
|
O1A .8694 .3347 .1748 0.0020 0.0030 0.005 .0008 .0004 .001 |
|
O2A .1226 .4984 .3269 0.0024 0.0011 0.006 -.0007 .0016 -.001 |
|
O3A .1092 .2753 .6055 0.0021 0.0020 0.002 -.0007 -.0002 .0012 |
|
O1B .3726 .8399 .1336 0.0009 0.0023 0.003 -.0006 .0000 .000 |
|
O2B .6321 .9871 .3820 0.0034 0.0017 0.008 -.0010 .0034 -.001 |
|
O3B .6021 .7066 .4834 0.0013 0.0025 0.003 .0000 -.0015 .0013 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Anorthite |
 |
Angel R J, Carpenter M A, Finger L W |
 |
American Mineralogist 75 (1990) 150-162 |
|
Structural variation associated with compositional variation and order-disorder |
|
behavior in anorthite-rich feldspars |
|
sample from Val Pasmeda |
|
8.175 12.873 14.170 93.11 115.89 91.28 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1ooo .00904 .15894 .10386 .00200 .00083 .00077 -.00035 .00049 -.00003 |
|
Si1ooi .50665 .65605 .60445 .00292 .00087 .00092 -.00022 .00070 .00003 |
|
Al1ozo .00690 .16089 .61115 .00258 .00085 .00093 .00016 .00077 .00021 |
|
Al1ozi .49879 .66603 .11286 .00344 .00090 .00064 .00006 .00079 -.00001 |
|
Al1moo .99092 .81531 .11757 .00186 .00113 .00083 .00019 .00057 .00009 |
|
Al1moi .50825 .31457 .62136 .00247 .00075 .00072 .00045 .00035 .00003 |
|
Si1mzo .00575 .81526 .61320 .00255 .00108 .00054 .00009 .00033 .00003 |
|
Si1mzi .50496 .32029 .11026 .00303 .00095 .00086 .00036 .00085 .00004 |
|
Al2ooo .68435 .11315 .15122 .00234 .00091 .00083 -.00003 .00045 -.00007 |
|
Al2ooi .19100 .61115 .66770 .00223 .00082 .00091 -.00016 .00050 .00007 |
|
Si2ozo .68169 .10345 .66468 .00198 .00073 .00089 .00018 .00037 -.00003 |
|
Si2ozi .17068 .60668 .14905 .00221 .00076 .00097 -.00019 .00048 .00006 |
|
Si2moo .67389 .88291 .18770 .00268 .00095 .00081 .00015 .00069 .00003 |
|
Si2moi .17613 .37932 .67334 .00225 .00068 .00090 .00016 .00059 .00002 |
|
Al2mzo .68138 .87158 .67242 .00245 .00072 .00085 .00029 .00045 .00009 |
|
Al2mzi .18553 .37759 .18164 .00200 .00065 .00089 .00019 .00035 .00014 |
|
Caooo .26523 .98609 .08693 .00327 .00297 .00157 -.00017 .00086 -.00079 |
|
Cazoo .26832 .03126 .54304 .00303 .00159 .00118 .00060 .00056 -.00003 |
|
Caoio .77351 .53587 .54123 .00277 .00150 .00119 .00054 .00039 -.00019 |
|
Cazio .76369 .50512 .07510 .00228 .00314 .00231 .00071 .00034 -.00147 |
|
Oa1oo .02635 .12457 -.00428 .00535 .00122 .00093 .00008 .00157 .00009 |
|
Oa1oi .48603 .62359 .48586 .00506 .00142 .00059 .00049 .00078 .00013 |
|
Oa1zo .98113 .12562 .48359 .00443 .00120 .00095 .00054 .00128 .00020 |
|
Oa1zi .51786 .62378 .99651 .00443 .00137 .00093 .00010 .00076 .00016 |
|
Oa2oo .57574 .99057 .14338 .00204 .00060 .00155 .00072 .00018 .00044 |
|
Oa2oi .07210 .48813 .63456 .00255 .00066 .00169 .00000 .00088 .00009 |
|
Oa2zo .57228 .98916 .63698 .00248 .00074 .00152 .00041 -.00002 .00018 |
|
Oa2zi .07158 .49243 .13830 .00294 .00045 .00208 -.00039 .00156 .00002 |
|
Obooo .81332 .10161 .07982 .00361 .00127 .00106 -.00045 .00071 -.00014 |
|
Obooi .33309 .59521 .60532 .00333 .00125 .00150 -.00011 .00148 -.00008 |
|
Obozo .81173 .09671 .60573 .00340 .00138 .00100 -.00123 .00078 -.00023 |
|
Obozi .28569 .60336 .07915 .00439 .00140 .00184 -.00024 .00184 -.00018 |
|
Obmoo .81766 .85491 .14437 .00305 .00273 .00206 .00112 .00174 .00000 |
|
Obmoi .29842 .35545 .61105 .00385 .00132 .00119 .00050 .00107 .00008 |
|
Obmzo .81051 .85210 .60254 .00273 .00164 .00146 .00031 .00087 .00033 |
|
Obmzi .34213 .35770 .13423 .00516 .00217 .00218 .00091 .00197 -.00016 |
|
Ocooo .01512 .27924 .13539 .00612 .00094 .00199 -.00025 .00198 .00003 |
|
Ocooi .50954 .77721 .63499 .00281 .00137 .00163 -.00029 .00096 -.00026 |
|
Ocozo .02009 .28987 .64767 .00578 .00113 .00194 -.00025 .00189 -.00013 |
|
Ocozi .50873 .79649 .14990 .00397 .00089 .00163 -.00029 .00102 -.00005 |
|
Ocmoo .00000 .67999 .10383 .00196 .00144 .00136 .00032 .00028 -.00018 |
|
Ocmoi .51681 .17933 .61037 .00426 .00034 .00137 -.00011 .00043 -.00005 |
|
Ocmzo .00842 .68854 .60059 .00337 .00113 .00093 .00045 .00051 .00028 |
|
Ocmzi .50708 .19585 .09759 .00464 .00066 .00194 .00033 .00067 -.00014 |
|
Odooo .18316 .10620 .19221 .00386 .00168 .00080 .00082 .00038 -.00003 |
|
Odooi .70057 .60747 .67826 .00240 .00213 .00107 .00026 .00007 .00004 |
|
Odozo .21355 .10335 .68352 .00306 .00117 .00094 .00017 .00024 -.00009 |
|
Odozi .68942 .60354 .20053 .00356 .00149 .00080 .00055 -.00004 .00034 |
|
Odmoo .20373 .87344 .20979 .00209 .00177 .00061 .00005 -.00032 -.00015 |
|
Odmoi .68899 .36361 .73272 .00472 .00167 .00119 .00029 -.00042 .00011 |
|
Odmzo .17272 .85643 .71921 .00491 .00192 .00069 -.00040 -.00037 -.00030 |
|
Odmzi .70014 .37048 .19680 .00446 .00159 .00073 .00013 .00016 -.00012 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Anorthite |
 |
Angel R J, Carpenter M A, Finger L W |
 |
American Mineralogist 75 (1990) 150-162 |
|
Structural variation associated with compositional variation and order-disorder |
|
behavior in anorthite-rich feldspars |
|
sample from Monte Somma |
|
8.1796 12.8747 14.172 93.134 115.885 91.236 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1ooo .00943 .15921 .10431 .00239 .00070 .00096 .00023 .00112 .00007 |
|
Si1ooi .50642 .65607 .60405 .00205 .00074 .00041 -.00034 .00019 .00001 |
|
Al1ozo .00686 .16144 .61159 .00204 .00050 .00110 -.00006 .00131 -.00008 |
|
Al1ozi .49873 .66584 .11241 .00158 .00104 .00023 -.00011 -.00018 .00001 |
|
Al1moo .99183 .81512 .11768 .00185 .00102 .00054 .00000 .00056 -.00001 |
|
Al1moi .50729 .31446 .62106 .00189 .00049 .00060 .00041 .00038 .00000 |
|
Si1mzo .00562 .81555 .61318 .00236 .00091 .00048 .00036 .00048 .00014 |
|
Si1mzi .50475 .31999 .11010 .00195 .00061 .00065 .00061 .00048 -.00001 |
|
Al2ooo .68550 .11328 .15213 .00252 .00065 .00076 -.00004 .00048 -.00002 |
|
Al2ooi .19092 .61128 .66670 .00130 .00066 .00075 .00028 .00045 .00003 |
|
Si2ozo .68167 .10381 .66452 .00184 .00058 .00080 -.00009 .00020 .00003 |
|
Si2ozi .17104 .60662 .14988 .00103 .00066 .00073 -.00014 .00034 -.00014 |
|
Si2moo .67387 .88314 .18747 .00140 .00061 .00083 .00033 .00067 .00000 |
|
Si2moi .17684 .37946 .67384 .00153 .00052 .00066 .00027 .00049 -.00002 |
|
Al2mzo .68135 .87236 .67340 .00220 .00082 .00067 .00032 -.00003 .00019 |
|
Al2mzi .18644 .37727 .18105 .00149 .0007 .00078 .00011 .0007 .00007 |
|
Caooo .2659 .9867 .0864 .0026 .0031 .0015 -.0002 .0007 -.0008 |
|
Cazoo .2683 .0310 .5432 .0027 .0019 .0013 .0008 .0006 -.0002 |
|
Caoio .7736 .5353 .5421 .0019 .0014 .0012 .0005 .0002 -.0003 |
|
Cazio .7639 .5073 .0726 .0016 .0041 .0028 .0009 -.0002 -.0027 |
|
Oa1oo .0242 .1242 -.0051 .0050 .0013 .0011 .0002 .0015 .0002 |
|
Oa1oi .4912 .6251 .4870 .0020 .0015 .0004 .0003 .0003 -.0001 |
|
Oa1zo .9797 .1252 .4832 .0050 .0007 .0011 .0009 .0012 .0003 |
|
Oa1zi .5176 .6249 .9968 .0030 .0015 .0002 -.0008 .0005 -.0003 |
|
Oa2oo .5760 .9902 .1426 .0020 .0002 .0012 .0005 .0003 .0004 |
|
Oa2oi .0730 .4881 .6345 .0010 .0012 .0014 -.0006 -.0003 -.0002 |
|
Oa2zo .5728 .9893 .6373 .0020 .0003 .0014 .0012 .0004 .0005 |
|
Oa2zi .0726 .4924 .1391 .0020 .0012 .0018 .0007 .0010 .0000 |
|
Obooo .8143 .1011 .0803 .0040 .0011 .0013 -.0003 .0011 -.0005 |
|
Obooi .3305 .5964 .6034 .0050 .0009 .0018 .0000 .0026 -.0002 |
|
Obozo .8120 .0975 .6058 .0020 .0010 .0012 -.0004 .0010 -.0005 |
|
Obozi .2871 .6039 .0811 .0026 .0016 .0016 -.0008 .0015 -.0001 |
|
Obmoo .8171 .8548 .1424 .0040 .0019 .0028 -.0001 .0034 -.0003 |
|
Obmoi .2984 .3563 .6116 .0050 .0015 .0013 .0004 .0018 -.0004 |
|
Obmzo .8111 .8523 .6041 .0020 .0017 .0012 .0013 .0014 .0006 |
|
Obmzi .3414 .3582 .1323 .0050 .0023 .0029 .0011 .0027 -.0002 |
|
Ocooo .0164 .2801 .1368 .0050 .0007 .0016 -.0001 .0016 .0002 |
|
Ocooi .5084 .7768 .6344 .0020 .0005 .0013 -.0012 .0002 -.0008 |
|
Ocozo .0201 .2899 .6477 .0058 .0011 .0019 -.0002 .0019 -.0001 |
|
Ocozi .5087 .7965 .1499 .0040 .0009 .0016 -.0003 .0010 -.0001 |
|
Ocmoo .0000 .6800 .1038 .0020 .0014 .0014 .0003 .0003 -.0002 |
|
Ocmoi .5168 .1793 .6104 .0043 .0003 .0014 -.0001 .0004 -.0001 |
|
Ocmzo .0084 .6885 .6006 .0034 .0011 .0009 .0005 .0005 .0003 |
|
Ocmzi .5071 .1959 .0976 .0046 .0007 .0019 .0003 .0007 -.0001 |
|
Odooo .1832 .1062 .1922 .0039 .0017 .0008 .0008 .0004 .0000 |
|
Odooi .7012 .6079 .6800 .0020 .0013 .0012 .0008 .0000 .0002 |
|
Odozo .2136 .1025 .6840 .0050 .0018 .0005 .0003 .0010 -.0002 |
|
Odozi .6935 .6043 .2013 .0050 .0012 .0007 .0007 .0007 .0002 |
|
Odmoo .2038 .8732 .2108 .0020 .0014 .0010 .0001 -.0004 -.0008 |
|
Odmoi .6900 .3636 .7317 .0050 .0022 .0011 .0001 .0000 .0000 |
|
Odmzo .1742 .8569 .7183 .0030 .0016 .0007 -.0002 -.0013 -.0003 |
|
Odmzi .6992 .3692 .1983 .0030 .0020 .0012 .0004 -.0004 -.0002 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Anorthite |
 |
Angel R J, Carpenter M A, Finger L W |
 |
American Mineralogist 75 (1990) 150-162 |
|
Structural variation associated with compositional variation and order-disorder |
|
behavior in anorthite-rich feldspars |
|
sample from Monte Somma |
|
8.1796 12.8747 14.172 93.134 115.885 91.236 I-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1oo .0080 .1577 .1042 .0025 .0009 .0007 .0000 .0007 .0000 |
|
Al1oz .0028 .1635 .6119 .0024 .0009 .0008 -.0002 .0007 -.0000 |
|
Al1mo .0004 .8148 .1194 .0034 .0008 .0007 .0002 .0008 .0000 |
|
Si1mz .0052 .8178 .6116 .0024 .0009 .0007 .0005 .0005 .0000 |
|
Al2oo .6882 .1123 .1595 .0022 .0008 .0019 .0001 .0009 -.0001 |
|
Si2oz .6764 .1052 .6572 .0022 .0007 .0020 -.0003 .0012 -.0003 |
|
Si2mo .6754 .8813 .1806 .0018 .0007 .0018 .0003 .0005 .0003 |
|
Al2mz .6838 .8749 .6772 .0021 .0009 .0011 .0004 .0005 .0003 |
|
Caooo .2659 .9861 .0869 .0020 .0029 .0015 -.0002 .0007 -.0009 |
|
Cazoo .2681 .0304 .5450 .0020 .0017 .0013 .0008 .0001 -.0003 |
|
Caoio .7735 .5353 .5422 .0023 .0015 .0013 .0006 .0004 -.0002 |
|
Cazio .7637 .5030 .0770 .0026 .0023 .0011 .0006 .0002 -.0007 |
|
Oa1o .0071 .1244 -.0094 .0101 .0015 .0010 -.0002 .0023 -.0001 |
|
Oa1z .0011 .1253 .4902 .0114 .0012 .0018 .0001 .0036 -.0000 |
|
Oa2o .5743 .9893 .1391 .0016 .0009 .0016 .0001 .0003 .0003 |
|
Oa2z .5728 -.0094 .6382 .0020 .0008 .0016 .0008 .0007 .0002 |
|
Oboo .8226 .0988 .0922 .0053 .0010 .0047 -.0007 .0039 -.0010 |
|
Oboz .7994 .1005 .5934 .0059 .0016 .0047 -.0015 .0044 -.0012 |
|
Obmo .8072 .8555 .1266 .0071 .0018 .0083 .0000 .0065 -.0009 |
|
Obmz .8247 .8553 .6170 .0081 .0022 .0060 .0022 .0062 .0012 |
|
Ocoo .0124 .2783 .1356 .0035 .0008 .0015 -.0003 .0009 -.0003 |
|
Ocoz .0141 .2935 .6485 .0050 .0008 .0021 -.0008 .0015 -.0004 |
|
Ocmo .0076 .6800 .1072 .0049 .0008 .0018 .0004 .0012 .0001 |
|
Ocmz .0083 .6921 .6001 .0038 .0013 .0012 .0004 .0004 -.0004 |
|
Odoo .1919 .1066 .1855 .0038 .0017 .0017 .0012 -.0013 -.0000 |
|
Odoz .2042 .1034 .6926 .0073 .0014 .0023 .0003 -.0013 .0003 |
|
Odmo .1973 .8684 .2207 .0040 .0024 .0038 .0007 -.0019 -.0016 |
|
Odmz .1864 .8629 .7083 .0070 .0029 .0035 .0022 -.0042 -.0020 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Anorthite |
 |
Angel R J, Carpenter M A, Finger L W |
 |
American Mineralogist 75 (1990) 150-162 |
|
Structural variation associated with compositional variation and order-disorder |
|
behavior in anorthite-rich feldspars |
|
sample #115082a |
|
8.178 12.870 14.175 93.17 115.97 91.15 I-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1oo .0078 .1580 .1042 .0027 .0010 .0008 -.0001 .0008 .0001 |
|
Al1oz .0025 .1642 .6119 .0028 .0010 .0008 -.0002 .0008 .0000 |
|
Al1mo -.0001 .8151 .1194 .0038 .0010 .0008 .0005 .0011 .0001 |
|
Si1mz .0054 .8176 .6120 .0029 .0010 .0008 .0005 .0007 .0001 |
|
Al2oo .6879 .1120 .1588 .0025 .0008 .0019 .0001 .0010 .0000 |
|
Si2oz .6765 .1054 .6577 .0026 .0009 .0018 .0000 .0012 -.0002 |
|
Si2mo .6760 .8815 .1813 .0025 .0009 .0017 .0003 .0006 .0003 |
|
Al2mz .6831 .8748 .6766 .0029 .0009 .0012 .0004 .0011 .0003 |
|
Caooo .2658 .9859 .0865 .0036 .0038 .0019 -.0002 .0013 -.0011 |
|
Cazoo .2681 .0301 .5459 .0033 .0020 .0016 .0007 .0007 -.0003 |
|
Caoio .7737 .5350 .5429 .0034 .0020 .0015 .0009 .0007 -.0003 |
|
Cazio .7636 .5020 .0770 .0029 .0025 .0017 .0006 .0010 -.0006 |
|
Oa1o .0076 .1247 -.0087 .0110 .0018 .0011 .0009 .0027 .0002 |
|
Oa1z -.0035 .1248 .4893 .0115 .0015 .0016 .0002 .0036 .0001 |
|
Oa2o .5756 .9901 .1396 .0035 .0010 .0018 .0004 .0012 .0003 |
|
Oa2z .5717 .9910 .6376 .0019 .0009 .0016 .0002 .0007 .0002 |
|
Oboo .8216 .0994 .0910 .0052 .0015 .0043 -.0009 .0038 -.0007 |
|
Oboz .7994 .1006 .5936 .0071 .0015 .0051 -.0008 .0053 -.0009 |
|
Obmo .8088 .8549 .1282 .0061 .0021 .0074 .0005 .0052 -.0005 |
|
Obmz .8224 .8550 .6153 .0083 .0024 .0062 .0013 .0062 .0007 |
|
Ocoo .0120 .2787 .1353 .0051 .0009 .0021 -.0004 .0018 -.0004 |
|
Ocoz .0144 .2941 .6484 .0045 .0013 .0019 -.0004 .0014 -.0001 |
|
Ocmo .0076 .6799 .1073 .0047 .0010 .0016 .0008 .0011 .0002 |
|
Ocmz .0078 .6920 .5995 .0059 .0012 .0015 .0005 .0010 .0000 |
|
Odoo .1910 .1065 .1869 .0046 .0017 .0019 .0007 -.0004 .0002 |
|
Odoz .2029 .1035 .6915 .0063 .0016 .0024 .0005 -.0010 .0003 |
|
Odmo .1976 .8685 .2193 .0040 .0022 .0033 .0007 -.0018 -.0010 |
|
Odmz .1854 .8625 .7105 .0088 .0027 .0036 .0018 -.0020 -.0013 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Edgarbaileyite |
 |
Angel R J, Cressey G, Criddle A J |
 |
American Mineralogist 75 (1990) 1192-1196 |
|
Edgarbaileyite, Hg6Si2O7: The crystal structure of the first mercury silicate |
|
11.755 7.678 5.991 90 111.73 90 C2/m |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Hg1 .1140 0 .0490 1.56 0.0015 0.0102 0.0128 0 0.0019 0 |
|
Hg2 .1155 .2423 .5789 1.42 0.0016 0.0072 0.0135 0.0002 0.0011 0.0010 |
|
Si .6491 0 .105 1.2 |
|
O1 .303 0 .113 1.8 |
|
O2 .311 .168 .728 1.7 |
|
O3 .5 0 0 0.1 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Mullite |
 |
Angel R J, McMullan R K, Prewitt C T |
 |
American Mineralogist 76 (1991) 332-342 |
|
Substructure and superstructure of mullite by neutron diffraction |
|
Model 1 Neutron |
|
7.588 7.688 2.8895 90 90 90 Pbam |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 .0 0.0025 0.0017 0.0105 0.0002 0 0 |
|
AlT .1490 .3400 .5 .55 0.0017 0.0022 0.0141 -0.0001 0 0 |
|
SiT .1490 .3400 .5 .25 0.0017 0.0022 0.0141 -0.0001 0 0 |
|
AlT* .2625 .2067 .5 .15 0.0017 0.0021 0.017 -0.0001 0 0 |
|
SiT* .2625 .2067 .5 .05 0.0017 0.0021 0.017 -0.0001 0 0 |
|
Oab .35838 .42238 .5 0.0044 0.0062 0.0111 -.00285 0 0 |
|
Oc .5 0 .5 .40 0.0052 0.0050 0.062 -0.0013 0 0 |
|
Oc* .4495 .0509 .5 .20 0.0026 0.0023 0.028 -0.0003 0 0 |
|
Od .12733 .21843 0 0.0049 0.0041 0.0258 -.00232 0 0 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Mullite |
 |
Angel R J, McMullan R K, Prewitt C T |
 |
American Mineralogist 76 (1991) 332-342 |
|
Substructure and superstructure of mullite by neutron diffraction |
|
Model 2 X-ray |
|
7.5785 7.6817 2.8864 90 90 90 Pbam |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 0.0024 0.0017 0.0102 0.0002 0 0 |
|
SiT1 .148 .3455 .5 .3 0.43 |
|
AlT2 .1502 .3362 .5 .5 0.43 |
|
AlT* .2622 .2057 .5 .2 0.0008 0.0019 0.012 -0.0002 0 0 |
|
Oab1 .3591 .4110 .5 .3 0.41 |
|
Oab2 .3509 .4356 .5 .5 0.41 |
|
Oab* .3791 .4039 .5 .2 0.41 |
|
Oc .5 0 .5 .4 0.0049 0.0043 0.063 -0.0006 0 0 |
|
Oc* .4501 .0502 .5 .2 0.0021 0.0016 0.029 -0.0003 0 0 |
|
Od .1188 .2259 .024 .3 0.51 |
|
Od* .1409 .2067 .020 .2 0.51 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 1, anneal T = 400 C using Rietveld method |
|
8.3805 8.3805 8.3805 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .101 .245 |
|
FeT .125 .125 .125 .899 .245 |
|
MgO .5 .5 .5 .4495 .345 |
|
FeO .5 .5 .5 .5505 .345 |
|
O .2557 .2557 .2557 .475 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 2, anneal T = 450 C using Rietveld method |
|
8.3806 8.3806 8.3806 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .100 .294 |
|
FeT .125 .125 .125 .900 .294 |
|
MgO .5 .5 .5 .450 .380 |
|
FeO .5 .5 .5 .550 .380 |
|
O .2557 .2557 .2557 .562 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 1, anneal T = 500 C using Rietveld method |
|
8.3827 8.3827 8.3827 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .116 .253 |
|
FeT .125 .125 .125 .884 .253 |
|
MgO .5 .5 .5 .442 .322 |
|
FeO .5 .5 .5 .558 .322 |
|
O .2560 .2560 .2560 .483 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 2, anneal T = 500 C using Rietveld method |
|
8.3827 8.3827 8.3827 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .118 .240 |
|
FeT .125 .125 .125 .882 .240 |
|
MgO .5 .5 .5 .441 .331 |
|
FeO .5 .5 .5 .559 .331 |
|
O .2559 .2559 .2559 .500 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 2, anneal T = 550 C using Rietveld method |
|
8.3845 8.3845 8.3845 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .131 .300 |
|
FeT .125 .125 .125 .869 .300 |
|
MgO .5 .5 .5 .4345 .368 |
|
FeO .5 .5 .5 .5655 .368 |
|
O .2561 .2561 .2561 .471 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 2, anneal T = 600 C using Rietveld method |
|
8.3863 8.3863 8.3863 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .150 .299 |
|
FeT .125 .125 .125 .850 .299 |
|
MgO .5 .5 .5 .425 .347 |
|
FeO .5 .5 .5 .575 .347 |
|
O .2563 .2563 .2563 .491 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 1, anneal T = 650 C using Rietveld method |
|
8.3883 8.3883 8.3883 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .168 .278 |
|
FeT .125 .125 .125 .832 .278 |
|
MgO .5 .5 .5 .416 .338 |
|
FeO .5 .5 .5 .584 .338 |
|
O .2566 .2566 .2566 .546 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 2, anneal T = 650 C using Rietveld method |
|
8.3883 8.3883 8.3883 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .174 .300 |
|
FeT .125 .125 .125 .826 .300 |
|
MgO .5 .5 .5 .413 .368 |
|
FeO .5 .5 .5 .587 .368 |
|
O .2561 .2561 .2561 .471 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 2, anneal T = 700 C using Rietveld method |
|
8.3899 8.3899 8.3899 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .189 .278 |
|
FeT .125 .125 .125 .811 .278 |
|
MgO .5 .5 .5 .4055 .337 |
|
FeO .5 .5 .5 .5945 .337 |
|
O .2564 .2564 .2564 .411 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 1, anneal T = 750 C using Rietveld method |
|
8.3914 8.3914 8.3914 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .200 .320 |
|
FeT .125 .125 .125 .800 .320 |
|
MgO .5 .5 .5 .400 .366 |
|
FeO .5 .5 .5 .600 .366 |
|
O .2563 .2563 .2563 .515 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 2, anneal T = 750 C using Rietveld method |
|
8.3914 8.3914 8.3914 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .206 .317 |
|
FeT .125 .125 .125 .794 .317 |
|
MgO .5 .5 .5 .395 .384 |
|
FeO .5 .5 .5 .603 .384 |
|
O .2563 .2563 .2563 .530 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 2, anneal T = 800 C using Rietveld method |
|
8.3934 8.3934 8.3934 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .218 .327 |
|
FeT .125 .125 .125 .782 .327 |
|
MgO .5 .5 .5 .391 .363 |
|
FeO .5 .5 .5 .609 .363 |
|
O .2564 .2564 .2564 .484 |
|
|
| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure
|
|   |
|
Magnesioferrite |
 |
O'Neill H St C, Annersten H, Virgo D |
 |
American Mineralogist 77 (1992) 725-740 |
|
The temperature dependence of the cation distribution in magnesioferrite |
|
(MgFe2O4) from powder XRD structural refinements and Mossbauer spectroscopy |
|
batch 2, anneal T = 850 C using Rietveld method |
|
8.3946 8.3946 8.3946 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .228 .328 |
|
FeT .125 .125 .125 .772 .328 |
|
MgO .5 .5 .5 .386 .377 |
|
FeO .5 .5 .5 .614 .377 |
|
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