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Krautite |
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Catti M, Franchini-Angela M |
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American Mineralogist 64 (1979) 1248-1254 |
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Krautite, Mn(H2O)(AsO3OH): crystal structure, hydrogen bonding and relations |
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with haidingerite and pharmacolite |
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_database_code_amcsd 0000753 |
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8.012 15.956 6.801 90 96.60 90 P2_1 |
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atom x y z Biso |
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Mn(1) .4033 .0451 .6520 0.69 |
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Mn(1') .1069 -.0455 .9043 0.76 |
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Mn(2) .8581 .0663 .1631 0.71 |
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Mn(2') .6511 -.0661 .3934 0.70 |
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As(1) .4087 .0874 .1473 0.61 |
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As(1') .1000 -.0881 .4075 0.57 |
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As(2) .8140 .1014 .6689 0.52 |
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As(2') .6976 -.1035 .8891 0.52 |
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O(1) .297 .1710 .202 1.1 |
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O(1') .211 -.1690 .351 1.1 |
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O(2) .329 .036 -.054 0.7 |
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O(2') .183 -.036 .612 1.0 |
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O(3) .449 .023 .342 0.9 |
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O(3') .058 -.022 .214 0.3 |
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O(4) .603 .129 .092 1.3 |
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O(4') -.090 -.129 .462 0.7 |
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O(5) .624 .134 .717 1.1 |
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O(5') .888 -.133 .841 0.7 |
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O(6) .916 .050 .862 0.7 |
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O(6') .593 -.051 .696 0.9 |
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O(7) .808 .044 .462 1.0 |
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O(7') .707 -.045 .097 0.9 |
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O(8) .938 .189 .644 1.4 |
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O(8') .583 -.190 .922 1.6 |
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Wat1 .264 .164 .583 1.5 |
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Wat1' .248 -.166 .964 1.4 |
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Wat2 .960 .190 .168 1.8 |
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Wat2' .545 -.187 .391 1.8 |
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Rosslerite |
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Ferraris G, Franchini-Angela M |
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Acta Crystallographica B29 (1973) 286-292 |
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Hydrogen bonding in the crystalline state. Crystal structure of MgHAsO4*7H2O |
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roesslerite |
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Note: B(1,3) of O2 was altered to reproduce axial lengths |
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Locality: synthetic |
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_database_code_amcsd 0009474 |
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6.6918 25.744 11.538 90 95.15 90 C2/c |
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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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Mg1 0 .44902 .25 .00748 .00040 .00185 .00000 .00055 .00000 |
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Mg2 .5 .22076 .25 .00765 .00033 .00308 .00000 .00029 .00000 |
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As .05256 .09415 .04532 .00602 .00037 .00157 .00013 .00032 .00005 |
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O1 .2915 .0818 .0908 .00703 .00060 .00325 .00014 .00006 .00003 |
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O2 -.0490 .1337 .1433 .00962 .00057 .00236 .00048 .00049 -.00033 |
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O3 -.0842 .0383 .0451 .00827 .00044 .00371 -.00036 .00039 -.00011 |
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O4 .0231 .1230 -.0839 .01198 .00061 .00187 .00024 .00055 .00027 |
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Ow1 .0451 .4445 .4277 .00968 .00126 .00200 -.00061 .00026 .00001 |
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Ow2 .2174 .3911 .2423 .00889 .00075 .00278 .00068 .00075 .00008 |
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Ow3 -.2125 .5062 .2573 .01930 .00088 .00444 .00215 .00336 .00091 |
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Ow4 .2102 .2206 .1755 .00962 .00063 .00685 .00011 -.00192 .00011 |
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Ow5 .4141 .2759 .3666 .01395 .00067 .00658 -.00005 .00218 -.00092 |
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Ow6 .4402 .1615 .3682 .00945 .00052 .00422 -.00014 .00068 .00035 |
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Ow7 .0097 .3047 .3949 .01919 .00074 .00456 -.00029 .00071 -.00023 |
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H1 .148 .452 .460 3.0 |
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H2 -.047 .443 .479 3.3 |
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H3 .290 .386 .294 2.6 |
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H4 .291 .391 .190 2.0 |
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H5 -.280 .519 .315 3.0 |
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H6 -.230 .523 .208 4.0 |
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H7 .136 .198 .165 5.0 |
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H8 .140 .250 .150 2.3 |
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H9 .276 .282 .371 4.4 |
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H10 .475 .306 .387 3.7 |
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H11 .532 .139 .367 2.0 |
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H12 .332 .147 .365 2.7 |
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H13 .015 .305 .466 4.0 |
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H14 -.037 .332 .362 4.5 |
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H15 0 .134 .25 6.0 |
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H16 0 0 0 5.2 |
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Arsenstruvite |
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Ferraris G, Franchini-Angela M |
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Acta Crystallographica B29 (1973) 859-863 |
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Hydrogen bonding in the crystalline state. Refinement of the crystal structure |
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of MgNH4AsO4*6(H2O), arsenstruvite |
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_database_code_amcsd 0009477 |
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7.054 6.205 11.368 90 90 90 Pmn2_1 |
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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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As 0 -.00588 -.00050 .006029 .00655 .00218 0 0 -.00010 |
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Mg 0 .3733 .3717 .006431 .00811 .00259 0 0 -.00010 |
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O1 0 -.0236 -.1490 .012711 .01519 .00247 0 0 -.00031 |
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O2 0 -.2563 .0574 .009154 .00727 .00356 0 0 .00085 |
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O3 .1972 .1234 .0444 .007938 .01201 .00356 -.00097 -.00012 -.00138 |
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OW1 0 .6762 .2889 .024669 .01181 .00328 0 0 .00152 |
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OW1 0 .0757 .4597 .006632 .01857 .00920 0 0 .00786 |
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OW3 .2165 .2663 .2625 .011556 .01818 .00296 .00308 -.00024 -.00141 |
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OW4 .2062 .4789 .4863 .012561 .01207 .00433 .00028 -.00573 -.00198 |
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N 0 .3694 .7312 .018640 .01785 .00408 0 0 .00209 |
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H1 0 .270 .771 1.0 |
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H2 0 .684 .204 1.3 |
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H3 0 .799 .318 2.8 |
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H4 .115 .023 .485 2.1 |
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H5 .178 .187 .213 4.8 |
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H6 .236 .637 .506 6.8 |
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H7 .294 .200 .302 .5 |
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H8 .315 .380 .529 2.2 |
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H9 .080 .350 .681 .75 5.0 |
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H10 .085 .450 .740 .75 5.4 |
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Stercorite |
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Ferraris G, Franchini-Angela M |
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Acta Crystallographica B30 (1974) 504-510 |
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Hydrogen bonding in the crystalline state. Crystal structure and twinning of |
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NaNH4HPO4*4H2O (Stercorite) |
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Locality: guano deposits |
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_database_code_amcsd 0009501 |
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10.636 6.9187 6.4359 90.46 97.87 109.20 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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NH4 -.0046 .2048 .2199 .00615 .01603 .02277 .00509 .00336 .00006 |
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Na .5317 .7661 .0342 .00656 .01092 .01987 .00300 .00442 .00313 |
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P .7314 .3646 .4435 .00397 .00828 .01326 .00200 .00351 .00270 |
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O1 .8075 .4044 .2530 .00433 .01280 .01635 .00181 .00446 .00313 |
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O2 .7581 .5616 .5736 .00633 .01004 .01931 .00316 .00332 .00060 |
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OH3 .5767 .2878 .3392 .00501 .01703 .01931 .00219 .00351 .00264 |
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O4 .7578 .1961 .5716 .00689 .01098 .01993 .00347 .00375 .00523 |
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Wat5 .6134 .8064 .4078 .00651 .01098 .02172 .00277 .00458 .00343 |
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Wat6 .6552 .5619 -.0563 .00823 .01768 .01956 .00621 .00577 .00451 |
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Wat7 .6557 .0936 -.0570 .00790 .01257 .01912 .00173 .00549 .00313 |
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Wat8 -.0028 .7903 .2265 .00775 .01838 .02758 .00297 .00284 .00626 |
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Hannayite |
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Catti M, Franchini-Angela M |
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Acta Crystallographica B32 (1976) 2842-2848 |
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Hydrogen bonding in the crystalline state. Structure of Mg3(NH4)2(HPO4)4*8H2O |
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(hannayite), and crystal-chemical relationships with schertelite and struvite |
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Locality: synthetic |
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_database_code_amcsd 0009576 |
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10.728 7.670 6.702 97.87 96.97 104.74 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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N .2094 .5266 .3144 .004032 .011108 .009323 .002675 .002088 .002770 |
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H11 .147 .569 .340 1.4 |
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H12 .226 .462 .417 .8 |
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H13 .182 .447 .194 .6 |
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H14 .278 .620 .313 2.4 |
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Mg1 0 0 0 .002028 .005390 .005128 .000401 .000671 .002038 |
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Mg2 .40280 .2405 .6622 .002052 .004078 .004429 .000602 .000783 .000941 |
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P1 .12828 .33408 .75136 .001455 .004125 .004312 .000669 .000559 .001463 |
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P2 .52884 .69239 .79383 .001575 .003093 .003263 .000401 .000634 .000888 |
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O1 -.0067 .2961 .6275 .002362 .009374 .007459 .001505 .001715 .002613 |
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O2 .1272 .2282 .9299 .002434 .007499 .007400 .000568 .000559 .003345 |
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O3 .2292 .3025 .6206 .002935 .008296 .006643 .002006 .001715 .002456 |
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Oh4 .1723 .5455 .8522 .003197 .005343 .012353 .000669 .001976 .000627 |
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Oh5 .6233 .7702 .0107 .002314 .008624 .004778 .000936 .000932 .001202 |
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O6 .5928 .8057 .6441 .003388 .005015 .005652 .000468 .001790 .001829 |
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O7 .5184 .4926 .7377 .003436 .004781 .009149 .000769 .001268 .001568 |
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O8 .4021 .7363 .8348 .002338 .006984 .008333 .001271 .001454 .001934 |
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Ow1 .0550 -.1770 .7761 .005201 .008812 .007692 .002976 .001454 .000732 |
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Ow2 .1476 -.0290 .2031 .003030 .010639 .010139 -.000033 -.000969 .005435 |
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Ow3 .2991 -.0389 .6255 .003102 .006140 .009032 .000736 .001081 .002613 |
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Ow4 .5737 .1605 .7495 .003579 .005531 .006993 .001705 .000858 .000784 |
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H1 .248 .587 .840 1.0 |
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H2 .705 .779 .005 .9 |
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H3 .027 -.228 .644 .7 |
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H4 .091 -.258 .816 2.2 |
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H5 .225 .053 .267 .9 |
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H6 .119 -.104 .286 .2 |
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H7 .231 -.049 .676 .7 |
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H8 .339 -.107 .686 .6 |
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H9 .589 .182 .876 .4 |
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H10 .579 .057 .710 .2 |
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Dorfmanite |
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Catti M, Ferraris G, Franchini-Angela M |
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Acta Crystallographica B33 (1977) 3449-3452 |
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The crystal structure of Na2HPO4*2H2O. Competition between coordination and hydrogen bonds |
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Locality: synthetic |
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Note: displacement parameters from ICSD, Biso(H1) invented |
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_database_code_amcsd 0009612 |
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16.8720 10.359 6.599 90 90 90 Pbca |
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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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Na1 .77105 .23198 .82964 .001642 .002633 .007234 .000186 .000561 .000000 |
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Na2 .00021 .14973 .64229 .001467 .003891 .010391 -.000172 -.000359 -.001353 |
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P .66256 .48293 .62163 .000782 .001771 .005109 .000000 .000000 -.000183 |
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O1 .6491 .5210 .8438 .001774 .003471 .006602 .000029 .000382 -.000841 |
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O2 .6937 .3463 .5998 .001352 .002190 .009817 .000157 .000314 -.000073 |
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O3 .5903 .5103 .4941 .001247 .003425 .010391 .000157 -.001055 .000146 |
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Oh4 .7320 .5792 .5489 .001256 .002609 .010161 -.000186 .000831 -.000256 |
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Ow1 .5676 .1837 .5504 .001484 .004543 .011884 -.000215 .000651 -.000841 |
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Ow2 .8958 .3206 .6820 .002046 .004170 .011539 .000129 .000427 -.000110 |
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H1 .586 .115 .491 2.1 |
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H2 .605 .230 .553 2.5 |
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H3 .901 .381 .778 1.6 |
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H4 .889 .373 .566 1.7 |
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H5 .772 .536 .479 1.3 |
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|
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Cattiite |
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Catti M, Franchini-Angela M, Ivaldi G |
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Zeitschrift fur Kristallographie 155 (1981) 53-64 |
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A case of polytypism in hydrated oxysalts: |
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the crystal structure of Mg3(PO4)2*22H2O-II |
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Locality: synthetic |
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_database_code_amcsd 0010835 |
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6.937 6.932 16.132 82.15 89.72 119.49 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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Mg1 0 .5 0 .01470 .01395 .00124 .00718 -.00039 -.00060 |
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Mg2 .6483 .2510 .34371 .01049 .01007 .00135 .00488 -.00013 -.00042 |
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P .0031 .9632 .24028 .00842 .00944 .00125 .00453 -.00031 -.00073 |
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O1 .9739 .9293 .3369 .01381 .00986 .00167 .00495 .00000 -.00002 |
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O2 .1470 .2165 .2077 .01173 .01902 .00216 .00760 -.00107 -.00231 |
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O3 .1173 .8372 .2137 .01312 .01268 .00187 .00767 -.00005 -.00108 |
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O4 .7737 .8735 .2056 .01312 .01197 .00138 .00530 -.00036 -.00079 |
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Ow1 .7765 .3162 .1055 .03590 .01338 .00177 .00767 .00104 -.00079 |
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Ow2 .1703 .7771 .0582 .03245 .03452 .00187 .02720 -.00026 .00000 |
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Ow3 .2045 .3862 .0472 .02623 .02254 .00207 .01185 .00208 -.00026 |
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Ow4 .7473 .0684 .4254 .01242 .01973 .00315 .00906 -.00130 -.00369 |
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Ow5 .7613 .5082 .4116 .01242 .01338 .00177 .00627 .00033 -.00063 |
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Ow6 .9686 .4124 .2855 .02623 .01268 .00138 .00418 .00000 -.00105 |
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Ow7 .5721 .4165 .2404 .01173 .01268 .00216 .00418 -.00099 .00034 |
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Ow8 .3408 .1484 .4078 .01450 .01197 .00236 .00697 .00104 .00052 |
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Ow9 .5020 .9672 .2855 .03383 .03311 .00167 .02790 .00156 .00158 |
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Ow10 .6450 .8168 .0488 .01795 .02325 .00226 .00906 -.00078 -.00079 |
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Ow11 .2786 .5280 .4150 .02140 .02184 .00207 .00906 -.00182 -.00105 |
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H1 .722 .351 .134 |
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H2 .756 .195 .130 |
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H3 .130 .790 .107 |
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H4 .237 .895 .033 |
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H5 .190 .328 .098 |
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H6 .249 .324 .022 |
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H7 .820 .018 .402 |
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H8 .717 .021 .470 |
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H9 .850 .655 .388 |
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H10 .762 .504 .459 |
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H11 .000 .524 .264 |
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H12 .038 .352 .257 |
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H13 .432 .356 .232 |
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H14 .629 .552 .237 |
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H15 .207 .059 .384 |
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H16 .332 .260 .412 |
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H17 .588 .933 .256 |
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H18 .384 .932 .259 |
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H19 .519 .747 .055 |
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H20 .692 .843 .095 |
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H21 .361 .655 .393 |
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H22 .174 .489 .390 |
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|
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|
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