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Hatrurite |
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Nishi F, Takeuchi Y |
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Zeitschrift fur Kristallographie 168 (1984) 197-212 |
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The rhombohedral structure of tricalcium silicate at 1200 C |
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Locality: synthetic |
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Sample: T = 1200 C |
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Note: cannot reconcile reported structure with reported bond lengths |
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_database_code_amcsd 0010872 |
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7.135 7.135 25.586 90 90 120 R3m |
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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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Ca1 .488 -.488 -.001 5.8 .0301 .0301 .0033 .0175 -.0010 .0010 |
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Ca2 .826 -.826 .111 7.3 .0244 .0244 .0050 .0062 .0014 -.0014 |
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Ca3 .509 -.509 .225 4.0 .0277 .0277 .0015 .0165 -.0005 .0005 |
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Si1 0 0 0 2.4 .0099 .0099 .0012 .0050 0 0 |
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Si2 0 0 .213 5.5 .0157 .0157 .0039 .0079 0 0 |
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Si3 0 0 .784 3.0 .0087 .0087 .0021 .0044 0 0 |
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O1 0 0 .385 3 |
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O2 0 0 .504 13 |
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O3 0 0 .627 1 |
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OU14 .057 -.057 .057 1/3 36 |
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OU15 -.130 .130 .007 1/3 11 |
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OU16 .223 .148 -.032 1/3 11 |
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OU24 .016 -.016 .276 .10 1 |
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OU25 -.128 .128 .199 .10 1 |
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OU26 .241 .130 .188 .10 1 |
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OD21 .032 -.032 .152 .23 1 |
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OD22 -.131 .131 .219 .23 1 |
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OD23 .234 .137 .241 .23 1 |
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OU34 -.032 .032 .845 1/3 5 |
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OU35 .131 -.131 .778 1/3 22 |
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OU36 .137 .234 .756 1/3 22 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Hatrurite |
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Nishi F, Takeuchi Y, Maki I |
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Zeitschrift fur Kristallographie 172 (1985) 297-314 |
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Tricalcium silicate Ca3O[SiO4]: The monoclinic superstructure |
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Locality: synthetic |
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_database_code_amcsd 0010938 |
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33.083 7.027 18.499 90 94.12 90 Cm |
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atom x y z occ Biso |
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Ca1A .0075 0 .0090 .5 4.0 |
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Ca1B .0024 0 .0056 .5 4.0 |
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Ca2A .6672 0 .1751 .5 .1 |
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Ca2B .6673 0 .1741 .5 .1 |
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Ca3A .3240 0 .3330 .5 1.0 |
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Ca3B .3193 0 .3307 .5 1.0 |
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Ca4A .0020 0 .5044 .5 .4 |
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Ca4B -.0133 0 .4971 .5 .4 |
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Ca5A .6640 0 .6714 .5 .6 |
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Ca5B .6632 0 .6697 .5 .6 |
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Ca6A .3428 0 .8352 .5 1.6 |
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Ca6B .3301 0 .8213 .5 1.6 |
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Ca7A .5973 0 -.0611 .5 .2 |
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Ca7B .5911 0 -.0691 .5 .2 |
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Ca8A .2611 0 .0952 .5 2.5 |
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Ca8B .2568 0 .0864 .5 2.5 |
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Ca9A -.0801 0 .2667 .5 1.3 |
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Ca9B -.0810 0 .2644 .5 1.3 |
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Ca10A .5874 0 .4390 .5 .9 |
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Ca10B .5856 0 .4369 .5 .9 |
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Ca11A .2575 0 .5989 .5 .2 |
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Ca11B .2561 0 .5976 .5 .2 |
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Ca12A -.0742 0 .7698 .5 .6 |
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Ca12B -.0743 0 .7689 .5 .6 |
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Ca13A .7356 0 -.1037 .5 .3 |
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Ca13B .7413 0 -.0957 .5 .3 |
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Ca14A .4000 0 .0792 .5 3.9 |
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Ca14B .3982 0 .0706 .5 3.9 |
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Ca15A .0651 0 .2486 .5 .9 |
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Ca15B .0628 0 .2445 .5 .9 |
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Ca16A .7286 0 .4010 .5 1.8 |
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Ca16B .7272 0 .4042 .5 1.8 |
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Ca17A .4004 0 .5711 .5 1.4 |
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Ca17B .3984 0 .5675 .5 1.4 |
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Ca18A .0694 0 .7491 .5 1.5 |
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Ca18B .0647 0 .7349 .5 1.5 |
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Ca19A -.0846 .2988 -.0926 .5 1.0 |
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Ca19B -.0793 .2677 -.0789 .5 1.0 |
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Ca20A .5799 .3018 .0844 .5 1.6 |
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Ca20B .5850 .2058 .1013 .5 1.6 |
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Ca21A .2411 .2447 .2470 .5 .2 |
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Ca21B .2459 .2559 .2501 .5 .2 |
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Ca22A -.0941 .2566 .4130 .5 .2 |
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Ca22B -.0885 .2550 .4273 .5 .2 |
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Ca23A .5744 .2726 .5851 .5 .8 |
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Ca23B .5784 .2399 .5943 .5 .8 |
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Ca24A .2435 .2491 .7443 .5 .5 |
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Ca24B .2468 .2347 .7554 .5 .5 |
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Ca25A .0052 .2343 -.1598 .5 .1 |
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Ca25B .0051 .2338 -.1501 .5 .1 |
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Ca26A .6704 .2318 .0073 .5 .2 |
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Ca26B .6771 .2306 .0144 .5 .2 |
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Ca27A .3354 .2257 .1731 .5 .3 |
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Ca27B .3365 .2385 .1853 .5 .3 |
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Ca28A -.0047 .2281 .3417 .5 .2 |
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Ca28B .0018 .2540 .3490 .5 .2 |
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Ca29A .6630 .2288 .5097 .5 .9 |
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Ca29B .6688 .2292 .5147 .5 .9 |
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Ca30A .3350 .2592 .6750 .5 .7 |
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Ca30B .3360 .2165 .6827 .5 .7 |
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Ca31A .8294 .2577 -.0192 .5 1.2 |
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Ca31B .8306 .2893 -.0026 .5 1.2 |
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Ca32A .4840 .2722 .1583 .5 1.8 |
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Ca32B .4905 .2303 .1584 .5 1.8 |
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Ca33A .1468 .2503 .3304 .5 1.4 |
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Ca33B .1562 .2900 .3320 .5 1.4 |
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Ca34A .8167 .2762 .4875 .5 .6 |
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Ca34B .8224 .2520 .4918 .5 .6 |
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Ca35A .4941 .2854 .6505 .5 .9 |
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Ca35B .4893 .2759 .6649 .5 .9 |
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Ca36A .1569 .2749 .8198 .5 .1 |
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Ca36B .1643 .2675 .8283 .5 .1 |
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Si1 .0833 0 .4288 2.1 |
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Si2 .2384 0 -.0838 .3 |
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Si3 .4292 0 .7460 1.5 |
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Si4 .5699 0 .7506 .2 |
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Si5 -.0943 0 .0741 .1 |
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Si6 -.1015 0 .5918 1.5 |
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Si7 .0966 0 -.0851 .5 |
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Si8 .1637 0 .1591 1.0 |
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Si9 .1628 0 .6629 .3 |
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Si10 .2340 0 .4118 3.8 |
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Si11 .4214 0 .2509 1.5 |
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Si12 .5008 0 .0039 .7 |
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Si13 .4975 0 .5004 2.5 |
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Si14 .5682 0 .2442 .3 |
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Si15 .7600 0 .0882 .2 |
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Si16 .7563 0 .5803 .2 |
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Si17 -.1748 0 .3338 .4 |
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Si18 -.1693 0 -.1575 .2 |
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O1A .990 0 .245 .5 4.2 |
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O1B .988 0 .245 .5 4.2 |
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O2A .038 0 .119 .5 3.8 |
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O2B .052 0 .124 .5 3.8 |
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O3A .030 0 .599 .5 2.8 |
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O3B .038 0 .610 .5 2.8 |
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O4A -.004 0 .753 .5 1.0 |
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O4B -.005 0 .754 .5 1.0 |
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O5A .372 0 -.077 .5 2.8 |
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O5B .373 0 -.047 .5 2.8 |
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O6A .329 0 .075 .5 4.1 |
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O6B .331 0 .077 .5 4.1 |
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O7A .289 0 .211 .5 2.7 |
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O7B .289 0 .223 .5 2.7 |
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O8A .362 0 .441 .5 .8 |
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O8B .362 0 .442 .5 .8 |
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O9A .325 0 .583 .5 .1 |
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O9B .334 0 .595 .5 .1 |
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O10A .282 0 .724 .5 1.4 |
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O10B .293 0 .732 .5 1.4 |
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O11A .666 0 -.093 .5 .5 |
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O11B .675 0 -.081 .5 .5 |
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O12A .627 0 .049 .5 1.5 |
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O12B .634 0 .067 .5 1.5 |
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O13A .706 0 .285 .5 2.6 |
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O13B .704 0 .290 .5 2.6 |
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O14A .648 0 .421 .5 2.1 |
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O14B .655 0 .414 .5 2.1 |
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O15A .608 0 .564 .5 1.5 |
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O15B .622 0 .567 .5 1.5 |
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O16A .705 0 .763 .5 1.4 |
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O16B .709 0 .771 .5 1.4 |
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O17A .949 0 .376 .5 1.5 |
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O17B .957 0 .401 .5 1.5 |
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O18A .960 0 .897 .5 .8 |
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O18B .965 0 .907 .5 .8 |
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OD11 .111 0 .357 8.1 |
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OD12 .035 0 .408 4.2 |
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OD13 .096 .187 .474 3.2 |
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OU24 .215 0 -.011 .5 |
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OU25 .286 0 -.063 2.9 |
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OU26 .226 .184 -.133 2.1 |
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OD31 .450 0 .668 1.7 |
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OD32 .379 0 .730 2.3 |
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OD33 .443 .183 .791 1.6 |
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OU44 .549 0 .830 2.1 |
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OU45 .616 0 .767 1.5 |
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OU46 .555 .188 .704 2.0 |
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OU54 -.118 0 .149 1.5 |
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OU55 -.044 0 .093 1.2 |
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OU56 -.107 .187 .027 2.7 |
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OU64 -.123 0 .669 4.7 |
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OU65 -.054 0 .608 3.8 |
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OU66 -.117 .186 .542 2.3 |
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OD71 .119 0 -.161 .68 .7 |
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OD72 .048 0 -.103 .68 1.6 |
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OD73 .110 .189 -.038 .68 3.9 |
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OU74 .074 0 -.009 .32 4.0 |
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OU75 .055 0 -.138 .32 2.0 |
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OU76 .125 .189 -.073 .32 1.9 |
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OG81 .141 .050 .080 .5 3.5 |
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OG82 .134 -.123 .208 .5 3.5 |
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OG83 .205 -.123 .151 .5 3.5 |
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OG84 .176 .197 .202 .5 3.5 |
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OD91 .185 0 .587 .59 1.3 |
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OD92 .114 0 .645 .59 1.3 |
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OD93 .176 .189 .710 .59 1.3 |
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OU94 .140 0 .739 .32 1.3 |
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OU95 .212 0 .681 .32 1.3 |
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OU96 .141 .189 .627 .32 1.3 |
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OG91 .140 .050 .584 .045 1.3 |
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OG92 .133 -.123 .712 .045 1.3 |
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OG93 .204 -.123 .655 .045 1.3 |
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OG94 .175 .197 .706 .045 1.3 |
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OD101 .255 0 .335 .59 11.0 |
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OD102 .268 0 .480 .59 2.7 |
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OD103 .206 .189 .415 .59 2. |
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OU104 .212 0 .487 .41 6. |
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OU105 .283 0 .430 .41 2. |
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OU106 .221 .189 .365 .41 3. |
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OD111 .444 0 .175 .57 5. |
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OD112 .372 0 .233 .57 3. |
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OD113 .435 .189 .298 .57 3. |
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OU114 .399 0 .327 .43 5. |
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OU115 .382 0 .193 .43 5. |
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OU116 .450 .189 .257 .43 2.3 |
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OU124 .478 0 .080 .43 6. |
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OU125 .550 0 .022 .43 6. |
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OU126 .487 .189 -.043 .43 6. |
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OG121 .478 .050 -.075 .285 6. |
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OG122 .466 -.123 .040 .285 6. |
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OG123 .542 -.123 -.004 .285 6. |
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OG124 .513 .197 .047 .285 6. |
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OD131 .520 0 .425 .37 3.4 |
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OD132 .448 0 .483 .37 3.4 |
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OD133 .511 .189 .547 .37 3.4 |
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OG131 .520 .050 .580 .315 3.4 |
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OG132 .526 -.128 .451 .315 3.4 |
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OG133 .456 -.123 .508 .315 3.4 |
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OG134 .481 .197 .463 .315 3.4 |
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OD141 .591 0 .169 .37 16. |
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OD142 .602 0 .312 .37 12. |
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OD143 .540 .189 .248 .37 2.4 |
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OU144 .546 0 .320 .63 12. |
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OU145 .617 0 .262 .63 6. |
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OU146 .555 .189 .197 .63 16. |
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OD151 .782 0 .013 .22 11. |
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OD152 .711 0 .070 .22 4. |
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OD153 .773 .189 .135 .22 2. |
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OU154 .738 0 .164 .78 6. |
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OU155 .726 0 .020 .78 2.4 |
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OU156 .788 .189 .085 .78 3.3 |
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OD161 .778 0 .505 .93 0.4 |
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OD162 .707 0 .565 .93 0.5 |
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OD163 .769 .191 .626 .93 1.4 |
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OU164 .734 0 .656 .07 0.8 |
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OU165 .717 0 .522 .07 0.8 |
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OU166 .787 .180 .594 .07 0.8 |
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OU174 -.197 0 .409 .07 4.6 |
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OU175 -.126 0 .352 .07 4.6 |
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OU176 -.188 .189 .287 .07 4.6 |
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OG171 -.197 .050 .255 .2325 4.6 |
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OG172 -.204 -.123 .383 .2325 4.6 |
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OG173 -.134 -.123 .326 .2325 4.6 |
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OG174 -.163 .197 .377 .2325 4.6 |
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OG175 -.152 .050 .413 .2325 4.6 |
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OG176 -.145 -.123 .285 .2325 4.6 |
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OG177 -.216 -.123 .342 .2325 4.6 |
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OG178 -.187 .197 .291 .2325 4.6 |
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OU184 -.192 0 -.082 .78 2.0 |
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OU185 -.120 0 -.140 .78 2.0 |
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OU186 -.183 .189 -.204 .78 2.0 |
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OG181 -.192 .050 -.237 .11 2.0 |
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OG182 -.199 -.123 -.108 .11 2.0 |
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OG183 -.128 -.123 -.165 .11 2.0 |
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OG184 -.158 .210 -.125 .11 2.0 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Hatrurite |
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O'Daniel H, Hellner E |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1950 (1950) 108-111 |
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Zur struktur von 3CaO*SiO2 |
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_database_code_amcsd 0014729 |
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7.078 7.078 24.940 90 90 120 R3m |
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atom x y z occ |
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Ca1 .490 -.490 -.117 |
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Ca2 0 0 -.111 |
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Ca3 -.490 .490 .117 |
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Ca4 0 0 .111 |
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Ca5 0 0 .667 |
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Si -.190 .190 -.005 |
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O1 .5 -.5 .5 |
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O2 0 0 .5 |
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O3 -.470 .470 -.010 |
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O4 -.180 .180 -.050 |
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O5 -.180 .180 .045 |
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O6 0 0 .747 |
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O7 .165 -.165 -.040 .3333 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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