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 *** *********************** FERRILOTHARMEYERITE 1, t-natrochalcite, f-lotharmeyerite Ca(Fe,Zn)(2)[AsO(4)](2)[OH,H(2)O](2) Monoclinic C 2/m Z = 2 R =0.021 NR =833 19 .10 .1998 Ref.Str.: Krause W., Belendorff K., Effenberger H. et al. (1998) * Eur. J. Mineral., 10, 179-206 Reserv: N.A.D Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.01 alpha = 90.0 b = 6.246 beta = 115.52 c = 7.391 gamma = 90.0 Unit cell volume (cub. angs.) = 375.36 Molar volume ( cub.cm/mol.) = 113.05 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 0.92 Ca = 1.00 2 0.25 0.25 0.5 0.73 Fe = 0.5 , Zn = 0.5 3 0.9147 0.5 0.2045 0.6 As = 1.00 4 0.3439 0.5 0.4083 0.92 O = 1.00 5 0.3183 0.0 0.3621 1.12 O = 1.00 6 0.0339 0.2798 0.2454 0.89 O = 1.00 7 0.2429 0.5 0.0206 1.24 O = 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 0.25 0.25 0.5 3 3 0.9147 0.5 0.2045 4 4 0.3439 0.5 0.4083 5 5 0.3183 0.0 0.3621 6 6 0.0339 0.2798 0.2454 7 7 0.2429 0.5 0.0206 8 2 0.75 0.75 0.5 9 3 0.0853 0.5 0.7955 10 4 0.6561 0.5 0.5917 11 5 0.6817 0.0 0.6379 12 6 0.9661 0.7202 0.7546 13 7 0.7571 0.5 0.9794 14 2 0.25 0.75 0.5 15 6 0.0339 0.7202 0.2454 16 2 0.75 0.25 0.5 17 6 0.9661 0.2798 0.7546 18 1 0.5 0.5 0.0 19 3 0.4147 0.0 0.2045 20 4 0.8439 0.0 0.4083 21 5 0.8183 0.5 0.3621 22 6 0.5339 0.2202 0.2454 23 7 0.7429 0.0 0.0206 24 3 0.5853 0.0 0.7955 25 4 0.1561 0.0 0.5917 26 5 0.1817 0.5 0.6379 27 6 0.4661 0.7798 0.7546 28 7 0.2571 0.0 0.9794 29 6 0.5339 0.7798 0.2454 30 6 0.4661 0.2202 0.7546 X-ray density (g/cm cub.) = 4.17 MU (1/cm) = 306.903 Mass attenuation coefficient (cm**2/g) = 73.638 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ca 2.88 6 2.4413 6 2.4413 6 2.4413 6 2.4413 6 2.386 7 2.386 7 2 Fe ,Zn 2.628 6 2.0267 4 2.0967 5 2.0518 6 2.0267 4 2.0967 5 2.0518 6 3 As 2.46 4 1.6902 6 1.6579 7 1.6902 6 1.7271 5 4 O 3.264 11 3.1393 5 3.1393 5 2.8714 6 2.6062 7 2.5425 4 2.8714 6 3.0349 6 2.6744 5 2.8964 6 3.0349 6 2.8964 6 5 O 3.264 11 3.1393 4 3.1393 4 2.9086 6 3.0207 5 2.9086 6 2.8023 6 2.6744 4 2.9584 6 2.6383 7 2.8023 6 2.9584 6 6 O 3.264 9 2.8714 4 2.9086 5 2.7842 7 2.7507 6 3.0349 4 2.8023 5 2.9892 7 2.8964 4 2.9584 5 7 O 3.264 8 2.6062 4 2.7842 6 2.7842 6 2.9892 6 2.6383 5 3.1458 7 3.1458 7 2.9892 6 X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 0 0 1 7.707 15.414 0.075 108.26 2 47.8 350.6 2 1 1 0 10.404 20.807 0.101 58.42 4 77.5 995.6 3 1 1 -1 11.223 22.446 0.109 49.9 4 57.1 461.3 4 2 0 -1 11.678 23.355 0.113 45.93 2 37.8 93.0 5 2 0 0 12.71 25.42 0.123 38.45 2 15.7 13.5 6 1 1 1 14.572 29.145 0.141 28.77 4 59.1 285.0 7 2 0 -2 15.285 30.57 0.147 25.98 2 192.1 1360.3 8 0 0 2 15.558 31.115 0.15 25.01 2 11.1 4.4 9 1 1 -2 16.337 32.674 0.157 22.5 4 146.1 1362.7 10 0 2 0 16.643 33.286 0.16 21.61 2 74.9 172.0 11 2 0 1 17.638 35.277 0.169 19.05 2 227.5 1399.2 12 0 2 1 18.436 36.873 0.177 17.28 4 136.1 908.6 13 3 1 -1 19.303 38.606 0.185 15.62 4 128.4 731.2 14 2 2 -1 20.531 41.062 0.196 13.62 4 178.5 1231.1 15 3 1 -2 20.712 41.425 0.198 13.35 4 92.5 324.1 16 3 1 0 21.085 42.17 0.201 12.83 4 27.1 26.7 17 1 1 2 21.132 42.263 0.202 12.77 4 94.7 325.0 18 2 2 0 21.172 42.343 0.202 12.71 4 82.2 243.9 19 2 0 -3 21.472 42.944 0.205 12.32 2 53.7 50.5 20 2 2 -2 22.909 45.818 0.218 10.64 4 68.7 142.5 21 0 2 2 23.103 46.206 0.219 10.44 4 77.9 179.8 22 1 1 -3 23.29 46.58 0.221 10.25 4 38.8 43.9 23 4 0 -1 23.638 47.275 0.224 9.92 2 64.6 58.7 24 0 0 3 23.723 47.446 0.225 9.84 2 95.6 127.7 25 4 0 -2 23.879 47.758 0.226 9.69 2 64.1 56.6 26 2 0 2 24.44 48.881 0.231 9.19 2 135.3 238.9 27 2 2 1 24.642 49.284 0.233 9.02 4 69.2 122.7 28 3 1 -3 24.87 49.74 0.235 8.83 4 20.0 10.1 29 3 1 1 25.515 51.029 0.241 8.33 4 51.5 62.8 30 4 0 0 26.106 52.211 0.246 7.91 2 78.5 69.3 31 1 3 0 26.326 52.652 0.248 7.76 4 35.5 27.8 32 1 3 -1 26.704 53.408 0.251 7.51 4 49.7 52.7 33 4 0 -3 26.775 53.55 0.252 7.47 2 39.6 16.6 34 2 2 -3 27.696 55.392 0.26 6.91 4 65.7 84.6 35 1 3 1 28.479 56.957 0.267 6.49 4 52.7 51.2 36 1 1 3 28.835 57.669 0.27 6.31 4 119.1 254.1 37 2 0 -4 28.961 57.921 0.271 6.25 2 76.4 51.7 38 4 2 -1 29.521 59.042 0.275 5.99 4 32.3 17.8 39 1 3 -2 29.547 59.094 0.276 5.97 4 93.8 149.1 40 0 2 3 29.594 59.188 0.276 5.95 4 63.0 67.1 41 4 2 -2 29.728 59.456 0.277 5.89 4 48.2 38.9 42 2 2 2 30.212 60.425 0.281 5.68 4 88.5 126.4 43 4 0 1 30.817 61.635 0.286 5.44 2 7.2 0.4 44 3 1 -4 30.959 61.917 0.288 5.38 4 54.3 45.0 45 5 1 -2 31.169 62.337 0.289 5.3 4 29.8 13.4 46 1 1 -4 31.275 62.549 0.29 5.26 4 49.2 36.1 47 3 3 -1 31.521 63.042 0.292 5.17 4 119.2 208.6 48 4 2 0 31.67 63.34 0.293 5.12 4 113.9 188.7 49 5 1 -1 31.787 63.573 0.294 5.08 4 78.5 88.8 50 3 1 2 31.796 63.593 0.295 5.08 4 40.4 23.5 51 4 0 -4 31.819 63.639 0.295 5.07 2 174.9 220.1 52 4 2 -3 32.265 64.529 0.298 4.92 4 224.9 706.1 53 2 0 3 32.363 64.726 0.299 4.88 2 17.6 2.1 54 0 0 4 32.44 64.88 0.3 4.86 2 146.2 147.4 55 3 3 -2 32.529 65.058 0.301 4.83 4 57.2 44.9 56 3 3 0 32.802 65.604 0.303 4.75 4 38.7 20.2 57 1 3 2 32.837 65.673 0.303 4.73 4 53.2 38.0 58 5 1 -3 32.849 65.698 0.303 4.73 4 64.6 56.0 59 2 2 -4 34.234 68.468 0.314 4.34 4 157.1 304.0 60 1 3 -3 34.474 68.948 0.316 4.27 4 28.1 9.6 61 5 1 0 34.637 69.273 0.318 4.23 4 80.9 78.6 62 0 4 0 34.947 69.894 0.32 4.16 2 232.4 318.6 63 3 3 -3 35.725 71.45 0.326 3.98 4 34.8 13.6 64 4 2 1 35.939 71.879 0.328 3.93 4 165.3 304.9 65 0 4 1 36.037 72.074 0.329 3.91 4 29.1 9.4 66 3 3 1 36.247 72.495 0.331 3.87 4 58.5 37.6 67 6 0 -2 36.574 73.148 0.333 3.8 2 14.0 1.1 68 5 1 -4 36.664 73.329 0.334 3.78 4 3.1 0.1 69 4 2 -4 36.871 73.742 0.335 3.74 4 0.5 0.0 70 4 0 2 37.302 74.604 0.339 3.66 2 168.6 147.9 71 2 2 3 37.38 74.759 0.339 3.65 4 131.1 178.2 72 6 0 -3 37.388 74.776 0.339 3.65 2 117.5 71.5 73 2 4 -1 37.411 74.822 0.34 3.64 4 18.7 3.6 74 0 2 4 37.452 74.903 0.34 3.64 4 45.4 21.3 75 2 0 -5 37.518 75.035 0.34 3.63 2 114.3 67.3 76 1 1 4 37.536 75.072 0.341 3.62 4 17.5 3.1 77 2 4 0 37.852 75.703 0.343 3.57 4 14.5 2.1 78 6 0 -1 37.901 75.803 0.343 3.56 2 60.5 18.5 79 3 1 -5 38.548 77.097 0.348 3.46 4 33.2 10.8 80 4 0 -5 38.586 77.173 0.349 3.45 2 84.6 35.0 81 1 3 3 39.036 78.072 0.352 3.38 4 103.0 102.0 82 2 4 -2 39.092 78.185 0.352 3.38 4 120.8 139.9 83 0 4 2 39.235 78.47 0.354 3.36 4 11.5 1.3 84 5 1 1 39.5 78.999 0.356 3.32 4 10.8 1.1 85 3 1 3 39.563 79.126 0.356 3.31 4 74.0 51.5 86 6 0 -4 40.299 80.598 0.362 3.22 2 105.7 51.0 87 1 1 -5 40.318 80.636 0.362 3.22 4 58.3 31.1 88 2 4 1 40.393 80.786 0.362 3.21 4 157.7 226.5 89 3 3 -4 40.9 81.8 0.366 3.15 4 36.2 11.7 90 5 3 -2 41.088 82.175 0.367 3.13 4 33.5 10.0 91 1 3 -4 41.182 82.365 0.368 3.12 4 28.0 7.0 92 6 0 0 41.303 82.606 0.369 3.11 2 101.5 45.4 93 6 2 -2 41.386 82.771 0.37 3.1 4 144.7 184.2 94 2 0 4 41.429 82.858 0.37 3.09 2 70.7 22.0 95 5 3 -1 41.643 83.285 0.371 3.07 4 82.3 59.0 96 3 3 2 41.651 83.303 0.372 3.07 4 48.5 20.5 97 4 2 2 42.089 84.178 0.375 3.03 4 68.0 39.7 98 0 0 5 42.107 84.214 0.375 3.03 2 60.1 15.5 99 6 2 -3 42.173 84.346 0.375 3.02 4 34.8 10.4 100 2 2 -5 42.299 84.597 0.376 3.01 4 36.2 11.2 101 5 1 -5 42.41 84.82 0.377 3.0 4 83.6 59.6 102 5 3 -3 42.608 85.215 0.378 2.99 4 71.6 43.4 103 6 2 -1 42.671 85.343 0.379 2.98 4 103.5 90.6 104 2 4 -3 42.827 85.655 0.38 2.97 4 53.1 23.7 105 4 2 -5 43.339 86.678 0.384 2.93 4 0.7 0.0 106 5 3 0 44.261 88.523 0.39 2.87 4 79.1 50.9 107 4 4 -1 44.363 88.726 0.391 2.86 4 68.6 38.2 108 0 4 3 44.426 88.852 0.391 2.86 4 76.3 47.2 109 4 4 -2 44.541 89.082 0.392 2.85 4 53.5 23.2 110 2 4 2 44.961 89.921 0.395 2.83 4 75.8 46.1 X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 0 0 1 7.707 15.414 6.6699 350.6 25.1 25.4 5.6 2 1 1 0 10.404 20.807 4.95325 995.6 71.2 72.0 5.6 3 1 1 -1 11.223 22.446 4.59564 461.3 33.0 33.3 5.6 4 2 0 -1 11.678 23.355 4.41919 93.0 6.6 6.7 5.6 5 1 1 1 14.572 29.145 3.55503 285.0 20.4 20.5 5.6 6 2 0 -2 15.285 30.57 3.39298 1360.3 97.2 97.6 5.6 7 1 1 -2 16.337 32.674 3.17989 1362.7 97.4 97.6 5.6 8 0 2 0 16.643 33.286 3.123 172.0 12.3 12.3 5.6 9 2 0 1 17.638 35.277 2.95195 1399.2 100.0 100.0 5.7 10 0 2 1 18.436 36.873 2.82832 908.6 64.9 64.8 5.7 11 3 1 -1 19.303 38.606 2.70588 731.2 52.3 52.1 5.7 12 2 2 -1 20.531 41.062 2.55042 1231.1 88.0 87.5 5.7 13 3 1 -2 20.712 41.425 2.52902 324.1 23.2 23.0 5.7 14 3 1 0 21.085 42.17 2.48632 26.7 1.9 1.9 5.7 15 1 1 2 21.132 42.263 2.48109 325.0 23.2 23.1 5.7 16 2 2 0 21.172 42.343 2.47663 243.9 17.4 17.3 5.7 17 2 0 -3 21.472 42.944 2.44355 50.5 3.6 3.6 5.7 18 2 2 -2 22.909 45.818 2.29782 142.5 10.2 10.1 5.7 19 0 2 2 23.103 46.206 2.27954 179.8 12.9 12.7 5.7 20 1 1 -3 23.29 46.58 2.26225 43.9 3.1 3.1 5.7 21 4 0 -1 23.638 47.275 2.23084 58.7 4.2 4.1 5.7 22 0 0 3 23.723 47.446 2.2233 127.7 9.1 9.0 5.7 23 4 0 -2 23.879 47.758 2.2096 56.6 4.0 4.0 5.7 24 2 0 2 24.44 48.881 2.16185 238.9 17.1 16.8 5.7 25 2 2 1 24.642 49.284 2.14527 122.7 8.8 8.6 5.7 26 3 1 1 25.515 51.029 2.07655 62.8 4.5 4.4 5.8 27 4 0 0 26.106 52.211 2.03273 69.3 5.0 4.9 5.8 28 1 3 0 26.326 52.652 2.01693 27.8 2.0 1.9 5.8 29 1 3 -1 26.704 53.408 1.99042 52.7 3.8 3.7 5.8 30 4 0 -3 26.775 53.55 1.98552 16.6 1.2 1.2 5.8 31 2 2 -3 27.696 55.392 1.92447 84.6 6.0 5.9 5.8 32 1 3 1 28.479 56.957 1.87585 51.2 3.7 3.6 5.8 33 1 1 3 28.835 57.669 1.85463 254.1 18.2 17.7 5.8 34 2 0 -4 28.961 57.921 1.84727 51.7 3.7 3.6 5.8 35 1 3 -2 29.547 59.094 1.81382 166.9 11.9 11.6 5.8 36 0 2 3 29.594 59.188 1.8112 67.1 4.8 4.7 5.8 37 4 2 -2 29.728 59.456 1.80377 38.9 2.8 2.7 5.8 38 2 2 2 30.212 60.425 1.77752 126.4 9.0 8.8 5.8 39 3 1 -4 30.959 61.917 1.73878 45.0 3.2 3.1 5.8 40 1 1 -4 31.275 62.549 1.72297 36.1 2.6 2.5 5.8 41 3 3 -1 31.521 63.042 1.71086 208.6 14.9 14.4 5.9 42 4 2 0 31.67 63.34 1.70364 188.7 13.5 13.0 5.9 43 5 1 -1 31.787 63.573 1.69805 112.3 8.0 7.8 5.9 44 4 0 -4 31.819 63.639 1.69649 220.1 15.7 15.2 5.9 45 4 2 -3 32.265 64.529 1.67555 706.1 50.5 48.7 5.9 46 0 0 4 32.44 64.88 1.66747 147.4 10.5 10.2 5.9 47 3 3 -2 32.529 65.058 1.66341 44.9 3.2 3.1 5.9 48 3 3 0 32.802 65.604 1.65108 20.2 1.4 1.4 5.9 49 5 1 -3 32.849 65.698 1.64899 94.0 6.7 6.5 5.9 50 2 2 -4 34.234 68.468 1.58995 304.0 21.7 20.8 5.9 51 5 1 0 34.637 69.273 1.57372 78.6 5.6 5.4 5.9 52 0 4 0 34.947 69.894 1.5615 318.6 22.8 21.8 5.9 53 4 2 1 35.939 71.879 1.52397 304.9 21.8 20.8 5.9 54 3 3 1 36.247 72.495 1.51277 37.6 2.7 2.6 5.9 55 4 0 2 37.302 74.604 1.47598 147.9 10.6 10.0 6.0 56 2 2 3 37.38 74.759 1.47335 249.7 17.8 16.9 6.0 57 0 2 4 37.452 74.903 1.47093 21.3 1.5 1.4 6.0 58 2 0 -5 37.518 75.035 1.46872 70.4 5.0 4.8 6.0 59 6 0 -1 37.901 75.803 1.45605 18.5 1.3 1.2 6.0 60 4 0 -5 38.586 77.173 1.43413 35.0 2.5 2.4 6.0 61 1 3 3 39.036 78.072 1.42021 102.0 7.3 6.9 6.0 62 2 4 -2 39.092 78.185 1.41849 139.9 10.0 9.4 6.0 63 3 1 3 39.563 79.126 1.40433 51.5 3.7 3.5 6.0 64 6 0 -4 40.299 80.598 1.38294 82.1 5.9 5.5 6.1 65 2 4 1 40.393 80.786 1.38029 226.5 16.2 15.1 6.1 66 6 0 0 41.303 82.606 1.35516 45.4 3.2 3.0 6.1 67 6 2 -2 41.386 82.771 1.35294 184.2 13.2 12.3 6.1 68 2 0 4 41.429 82.858 1.35177 22.0 1.6 1.5 6.1 69 5 3 -1 41.643 83.285 1.3461 79.6 5.7 5.3 6.1 70 4 2 2 42.089 84.178 1.33445 55.3 4.0 3.7 6.1 71 5 1 -5 42.41 84.82 1.32624 59.6 4.3 3.9 6.1 72 5 3 -3 42.608 85.215 1.32126 43.4 3.1 2.9 6.1 73 6 2 -1 42.671 85.343 1.31967 90.6 6.5 6.0 6.1 74 2 4 -3 42.827 85.655 1.31579 23.7 1.7 1.6 6.1 75 5 3 0 44.261 88.523 1.28159 50.9 3.6 3.3 6.2 76 4 4 -1 44.363 88.726 1.27925 38.2 2.7 2.5 6.2 77 0 4 3 44.426 88.852 1.27783 47.2 3.4 3.1 6.2 78 4 4 -2 44.541 89.082 1.27521 23.2 1.7 1.5 6.2 79 2 4 2 44.961 89.921 1.26583 46.1 3.3 3.0 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) |