Institute of Experimental Mineralogy Russian Academy of Sciences ------------------------------------------------- 142432, Chernogolovka, Moscow district A.V. Chichagov +7(496)52-22320 *** *** W W W - X R A Y P O L *** *********************** MITSCHERLICHITE 1, syn K(2)CuCl(4).2H(2)O Tetragonal P 4(2)/mnm Z = 2 P4(2)/mnm 23 .3 .1907 Ref.Str.: Chrobak L. (1934) * Z. Kristallogr., 88, 35-47 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.45 alpha = 90.0 b = 7.45 beta = 90.0 c = 7.88 gamma = 90.0 Unit cell volume (cub. angs.) = 437.36 Molar volume ( cub.cm/mol.) = 131.72 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0 0.0 Cu = 1.00 2 0.0 0.5 0.25 0.0 K = 1.00 3 0.0 0.0 0.248 0.0 O = 1.00 4 0.22 0.22 0.0 0.0 Cl = 1.00 5 0.22 0.22 0.5 0.0 Cl = 1.00 6 0.076 0.076 0.322 0.0 H = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.0 0.5 0.25 3 3 0.0 0.0 0.248 4 4 0.22 0.22 0.0 5 5 0.22 0.22 0.5 6 6 0.076 0.076 0.322 7 4 0.78 0.78 0.0 8 5 0.78 0.78 0.5 9 6 0.924 0.924 0.322 10 1 0.5 0.5 0.5 11 2 0.5 0.0 0.75 12 3 0.5 0.5 0.748 13 4 0.28 0.72 0.5 14 5 0.28 0.72 0.0 15 6 0.424 0.576 0.822 16 4 0.72 0.28 0.5 17 5 0.72 0.28 0.0 18 6 0.576 0.424 0.822 19 2 0.5 0.0 0.25 20 2 0.0 0.5 0.75 21 3 0.0 0.0 0.752 22 6 0.076 0.076 0.678 23 6 0.924 0.924 0.678 24 3 0.5 0.5 0.252 25 6 0.424 0.576 0.178 26 6 0.576 0.424 0.178 X-ray density (g/cm cub.) = 2.43 MU (1/cm) = 227.316 Mass attenuation coefficient (cm**2/g) = 93.701 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Cu 3.348 6 1.9542 3 2.3179 4 2.3179 4 2.95 5 2.95 5 1.9542 3 2 K 3.768 12 3.725 3 3.725 3 3.3043 4 3.3043 5 3.3043 4 3.3043 5 3.3043 4 3.3043 5 3.3043 4 3.3043 5 3.725 3 3.725 3 3 O 3.804 8 3.0318 4 3.0522 5 3.0318 4 3.0522 5 3.5561 4 3.5386 5 3.5561 4 3.5386 5 4 Cl 4.344 10 3.0318 3 3.94 5 3.94 5 3.5561 3 3.7517 5 3.7517 5 3.7517 5 3.7517 5 3.0318 3 3.5561 3 5 Cl 4.344 10 3.0522 3 3.94 4 3.94 4 3.5386 3 3.7517 4 3.7517 4 3.7517 4 3.7517 4 3.0522 3 3.5386 3 6 H 2.172 2 0.9906 3 2.0662 5 X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 1 0 1 8.18 16.36 0.092 95.84 8 49.3 972.4 2 1 1 0 8.408 16.816 0.095 90.6 4 21.7 89.4 3 1 1 1 10.13 20.26 0.114 61.74 8 0.6 0.1 4 0 0 2 11.274 22.548 0.127 49.43 2 71.2 261.9 5 2 0 0 11.934 23.868 0.134 43.89 4 37.0 125.4 6 2 1 0 13.367 26.735 0.15 34.57 8 42.5 261.7 7 1 1 2 14.131 28.261 0.158 30.72 8 85.8 945.3 8 2 1 1 14.537 29.075 0.163 28.92 16 47.5 545.0 9 2 0 2 16.533 33.067 0.185 21.93 8 132.0 1596.9 10 2 2 0 17.004 34.008 0.19 20.63 4 217.5 2041.3 11 2 1 2 17.624 35.249 0.197 19.08 16 35.0 195.6 12 2 2 1 17.96 35.919 0.2 18.31 8 1.3 0.1 13 1 0 3 18.116 36.233 0.202 17.96 8 49.6 185.1 14 3 0 1 18.979 37.958 0.211 16.21 8 46.2 144.5 15 3 1 0 19.084 38.169 0.212 16.02 8 3.8 1.0 16 1 1 3 19.128 38.257 0.213 15.94 8 0.9 0.1 17 3 1 1 19.954 39.907 0.222 14.51 16 0.8 0.1 18 2 2 2 20.596 41.191 0.228 13.52 8 50.6 144.6 19 3 2 0 21.888 43.776 0.242 11.8 8 24.9 30.6 20 2 1 3 21.927 43.854 0.242 11.75 16 45.8 205.9 21 3 1 2 22.393 44.785 0.247 11.21 16 66.7 417.0 22 3 2 1 22.668 45.336 0.25 10.9 16 44.4 180.1 23 0 0 4 23.017 46.034 0.254 10.53 2 200.2 441.3 24 4 0 0 24.429 48.859 0.268 9.2 4 171.2 563.8 25 2 2 3 24.466 48.931 0.269 9.17 8 2.1 0.2 26 1 1 4 24.674 49.348 0.271 9.0 8 15.4 8.9 27 3 2 2 24.894 49.788 0.273 8.81 16 27.6 56.2 28 4 1 0 25.233 50.466 0.277 8.55 8 54.7 107.0 29 3 0 3 25.268 50.537 0.277 8.52 8 42.7 65.1 30 4 1 1 25.936 51.872 0.284 8.03 16 43.3 125.7 31 3 3 0 26.018 52.037 0.285 7.97 4 36.6 22.3 32 3 1 3 26.053 52.106 0.285 7.95 16 1.3 0.1 33 2 0 4 26.252 52.504 0.287 7.81 8 30.3 29.9 34 3 3 1 26.706 53.413 0.292 7.51 8 1.2 0.0 35 2 1 4 27.016 54.032 0.295 7.32 16 28.8 50.9 36 4 0 2 27.223 54.446 0.297 7.19 8 38.4 44.3 37 4 2 0 27.541 55.083 0.3 7.0 8 49.5 71.7 38 4 1 2 27.969 55.938 0.304 6.76 16 53.8 163.9 39 4 2 1 28.204 56.408 0.307 6.64 16 0.9 0.0 40 3 2 3 28.314 56.629 0.308 6.58 16 41.0 92.7 41 3 3 2 28.702 57.404 0.312 6.38 8 92.2 226.6 42 2 2 4 29.227 58.454 0.317 6.12 8 167.3 716.9 43 1 0 5 29.972 59.943 0.324 5.79 8 40.0 38.7 44 4 2 2 30.134 60.268 0.326 5.72 16 69.3 229.8 45 3 1 4 30.643 61.287 0.331 5.51 16 4.8 1.1 46 1 1 5 30.674 61.349 0.331 5.49 8 0.4 0.0 47 4 3 0 31.129 62.258 0.336 5.32 8 45.3 45.7 48 4 1 3 31.16 62.32 0.336 5.31 16 38.8 66.9 49 4 3 1 31.744 63.488 0.342 5.09 16 39.9 67.9 50 5 0 1 31.744 63.488 0.342 5.09 8 40.5 35.0 51 5 1 0 31.817 63.634 0.342 5.07 8 22.2 10.4 52 3 3 3 31.847 63.694 0.343 5.06 8 2.0 0.1 53 5 1 1 32.425 64.849 0.348 4.86 16 0.3 0.0 54 3 2 4 32.7 65.4 0.351 4.78 16 23.1 21.4 55 2 1 5 32.73 65.46 0.351 4.77 16 39.3 61.6 56 4 2 3 33.198 66.397 0.355 4.63 16 1.4 0.1 57 4 3 2 33.552 67.105 0.359 4.52 16 40.8 62.8 58 5 2 0 33.834 67.668 0.361 4.44 8 16.6 5.1 59 5 1 2 34.214 68.428 0.365 4.34 16 76.7 213.7 60 5 2 1 34.424 68.847 0.367 4.29 16 38.8 54.1 61 4 0 4 34.691 69.381 0.369 4.22 8 143.6 363.7 62 2 2 5 34.72 69.44 0.37 4.21 8 0.9 0.0 63 4 1 4 35.342 70.685 0.375 4.06 16 47.7 77.5 64 3 0 5 35.371 70.743 0.376 4.06 8 38.5 25.2 65 4 4 0 35.795 71.589 0.38 3.96 4 127.4 134.5 66 0 0 6 35.91 71.819 0.381 3.94 2 57.3 13.5 67 3 3 4 35.989 71.978 0.381 3.92 8 31.5 16.3 68 3 1 5 36.018 72.035 0.382 3.92 16 0.6 0.0 69 5 2 2 36.165 72.33 0.383 3.88 16 14.6 6.9 70 4 4 1 36.37 72.739 0.385 3.84 8 0.6 0.0 71 4 3 3 36.466 72.933 0.386 3.82 16 36.8 43.2 72 5 0 3 36.466 72.933 0.386 3.82 8 35.7 20.4 73 5 3 0 37.077 74.153 0.391 3.71 8 19.1 5.6 74 5 1 3 37.105 74.21 0.392 3.7 16 0.5 0.0 75 1 1 6 37.19 74.38 0.392 3.68 8 66.4 68.0 76 4 2 4 37.268 74.537 0.393 3.67 16 40.9 51.4 77 5 3 1 37.644 75.288 0.396 3.6 16 0.4 0.0 78 3 2 5 37.93 75.86 0.399 3.56 16 37.3 41.3 79 4 4 2 38.075 76.15 0.4 3.53 8 22.7 7.6 80 6 0 0 38.342 76.685 0.403 3.49 4 55.8 22.7 81 2 0 6 38.455 76.909 0.404 3.47 8 76.1 84.1 82 6 1 0 38.97 77.941 0.408 3.39 8 60.5 52.0 83 5 2 3 38.998 77.996 0.408 3.39 16 35.1 34.9 84 2 1 6 39.082 78.164 0.409 3.38 16 25.0 17.6 85 5 3 2 39.33 78.66 0.411 3.34 16 32.1 28.8 86 6 1 1 39.529 79.058 0.413 3.32 16 36.5 36.9 87 4 3 4 40.405 80.809 0.421 3.21 16 38.4 39.5 88 4 1 5 40.432 80.865 0.421 3.2 16 36.4 35.6 89 6 0 2 40.575 81.149 0.422 3.19 8 40.5 21.9 90 6 2 0 40.838 81.675 0.424 3.16 8 108.9 156.5 91 4 4 3 40.865 81.73 0.425 3.15 8 1.1 0.0 92 2 2 6 40.948 81.896 0.425 3.14 8 45.2 26.9 93 5 1 4 41.024 82.048 0.426 3.14 16 20.3 10.8 94 3 3 5 41.052 82.103 0.426 3.13 8 1.0 0.0 95 6 1 2 41.193 82.387 0.428 3.12 16 58.9 90.5 96 6 2 1 41.39 82.78 0.429 3.1 16 0.1 0.0 97 5 4 0 41.456 82.911 0.43 3.09 8 25.8 8.6 98 5 4 1 42.007 84.013 0.434 3.04 16 34.7 30.6 99 5 3 3 42.1 84.199 0.435 3.03 16 0.8 0.0 100 3 1 6 42.182 84.364 0.436 3.02 16 53.0 71.1 101 4 2 5 42.285 84.57 0.437 3.01 16 0.7 0.0 102 5 2 4 42.872 85.745 0.442 2.96 16 14.0 4.9 103 6 2 2 43.041 86.081 0.443 2.95 16 13.9 4.8 104 5 4 2 43.654 87.308 0.448 2.91 16 26.6 17.2 105 1 0 7 43.791 87.581 0.449 2.9 8 32.9 13.1 106 6 3 0 43.914 87.829 0.45 2.89 8 49.2 29.3 107 6 1 3 43.942 87.883 0.45 2.89 16 32.5 25.5 108 3 2 6 44.024 88.047 0.451 2.88 16 19.3 9.0 109 1 1 7 44.404 88.807 0.454 2.86 8 0.0 0.0 110 6 3 1 44.462 88.924 0.455 2.86 16 33.8 27.3 111 4 4 4 44.712 89.424 0.457 2.84 8 113.2 152.3 X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.): No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si) ( degree ) (angstrem) *100 *100 1 1 0 1 8.18 16.36 5.41358 972.4 47.6 48.3 5.6 2 1 1 0 8.408 16.816 5.26795 89.4 4.4 4.4 5.6 3 0 0 2 11.274 22.548 3.94 261.9 12.8 12.9 5.6 4 2 0 0 11.934 23.868 3.725 125.4 6.1 6.2 5.6 5 2 1 0 13.367 26.735 3.33174 261.7 12.8 12.9 5.6 6 1 1 2 14.131 28.261 3.15515 945.3 46.3 46.5 5.6 7 2 1 1 14.537 29.075 3.06872 545.0 26.7 26.8 5.6 8 2 0 2 16.533 33.067 2.70679 1596.9 78.2 78.3 5.6 9 2 2 0 17.004 34.008 2.63397 2041.3 100.0 100.0 5.7 10 2 1 2 17.624 35.249 2.54408 195.6 9.6 9.6 5.7 11 1 0 3 18.116 36.233 2.47721 185.1 9.1 9.0 5.7 12 3 0 1 18.979 37.958 2.3685 144.5 7.1 7.1 5.7 13 2 2 2 20.596 41.191 2.18972 144.6 7.1 7.0 5.7 14 3 2 0 21.888 43.776 2.06626 30.6 1.5 1.5 5.7 15 2 1 3 21.927 43.854 2.06273 205.9 10.1 10.0 5.7 16 3 1 2 22.393 44.785 2.022 417.0 20.4 20.2 5.7 17 3 2 1 22.668 45.336 1.99869 180.1 8.8 8.7 5.7 18 0 0 4 23.017 46.034 1.97 441.3 21.6 21.4 5.7 19 4 0 0 24.429 48.859 1.8625 563.8 27.6 27.2 5.7 20 3 2 2 24.894 49.788 1.82989 56.2 2.8 2.7 5.7 21 4 1 0 25.233 50.466 1.80689 107.0 5.2 5.2 5.8 22 3 0 3 25.268 50.537 1.80453 65.1 3.2 3.1 5.8 23 4 1 1 25.936 51.872 1.76118 125.7 6.2 6.0 5.8 24 3 3 0 26.018 52.037 1.75598 22.3 1.1 1.1 5.8 25 2 0 4 26.252 52.504 1.74146 29.9 1.5 1.4 5.8 26 2 1 4 27.016 54.032 1.69575 50.9 2.5 2.4 5.8 27 4 0 2 27.223 54.446 1.68384 44.3 2.2 2.1 5.8 28 4 2 0 27.541 55.083 1.66587 71.7 3.5 3.4 5.8 29 4 1 2 27.969 55.938 1.64241 163.9 8.0 7.8 5.8 30 3 2 3 28.314 56.629 1.624 92.7 4.5 4.4 5.8 31 3 3 2 28.702 57.404 1.6039 226.6 11.1 10.8 5.8 32 2 2 4 29.227 58.454 1.57757 716.9 35.1 34.2 5.8 33 1 0 5 29.972 59.943 1.54188 38.7 1.9 1.8 5.8 34 4 2 2 30.134 60.268 1.53436 229.8 11.3 10.9 5.8 35 4 3 0 31.129 62.258 1.49 45.7 2.2 2.2 5.8 36 4 1 3 31.16 62.32 1.48867 66.9 3.3 3.2 5.8 37 4 3 1 31.744 63.488 1.46406 103.0 5.0 4.9 5.9 38 3 2 4 32.7 65.4 1.42582 21.4 1.0 1.0 5.9 39 2 1 5 32.73 65.46 1.42465 61.6 3.0 2.9 5.9 40 4 3 2 33.552 67.105 1.39367 62.8 3.1 3.0 5.9 41 5 1 2 34.214 68.428 1.36991 213.7 10.5 10.0 5.9 42 5 2 1 34.424 68.847 1.36259 54.1 2.7 2.5 5.9 43 4 0 4 34.691 69.381 1.3534 363.7 17.8 17.0 5.9 44 4 1 4 35.342 70.685 1.3316 102.6 5.0 4.8 5.9 45 4 4 0 35.795 71.589 1.31699 134.5 6.6 6.3 5.9 46 4 3 3 36.466 72.933 1.296 63.6 3.1 3.0 6.0 47 1 1 6 37.19 74.38 1.27433 68.0 3.3 3.2 6.0 48 4 2 4 37.268 74.537 1.27204 51.4 2.5 2.4 6.0 49 3 2 5 37.93 75.86 1.2531 41.3 2.0 1.9 6.0 50 6 0 0 38.342 76.685 1.24167 22.7 1.1 1.0 6.0 51 2 0 6 38.455 76.909 1.2386 84.1 4.1 3.9 6.0 52 6 1 0 38.97 77.941 1.22477 86.8 4.3 4.0 6.0 53 5 3 2 39.33 78.66 1.21536 28.8 1.4 1.3 6.0 54 6 1 1 39.529 79.058 1.21024 36.9 1.8 1.7 6.0 55 4 3 4 40.405 80.809 1.18837 75.0 3.7 3.4 6.1 56 6 0 2 40.575 81.149 1.18425 21.9 1.1 1.0 6.1 57 6 2 0 40.838 81.675 1.17795 156.5 7.7 7.1 6.1 58 2 2 6 40.948 81.896 1.17533 26.9 1.3 1.2 6.1 59 6 1 2 41.193 82.387 1.16957 90.5 4.4 4.1 6.1 60 5 4 1 42.007 84.013 1.15102 30.6 1.5 1.4 6.1 61 3 1 6 42.182 84.364 1.14713 71.1 3.5 3.2 6.1 62 6 3 0 43.914 87.829 1.11058 54.8 2.7 2.5 6.2 63 6 3 1 44.462 88.924 1.09971 27.3 1.3 1.2 6.2 64 4 4 4 44.712 89.424 1.09486 152.3 7.5 6.8 6.2 Reference: Chichagov A.V. et al. Information-Calculating System on Crystal Structure Data of Minerals (MINCRYST) - Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian) |