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 *** *********************** HARDYSTONITE 4, t-melilite, syn Ca(2)(Zn,Co)Si(2)O(7) Tetragonal P 4(-)2(1)m Z = 2 R =0.0438 NR =363 29 .10 .15 Ref.Str.: Ardit M., Cruciani G., Dondi M. (2012) * Phys. Chem. Minerals, 39, 713-723 L: $Ca2 Zn0.9 Co0.1 Si2 O7$ R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.8277 alpha = 90.0 b = 7.8277 beta = 90.0 c = 5.0163 gamma = 90.0 Unit cell volume (cub. angs.) = 307.36 Molar volume ( cub.cm/mol.) = 92.57 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.3314 0.1686 0.5076 2.13 Ca = 1.00 2 0.0 0.0 0.0 1.15 Zn = 0.9 , Co = 0.1 3 0.1389 0.3611 0.938 0.82 Si = 1.00 4 0.5 0.0 0.1771 0.92 O = 1.00 5 0.1399 0.3601 0.2554 1.66 O = 1.00 6 0.087 0.1857 0.7896 1.83 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.3314 0.1686 0.5076 2 2 0.0 0.0 0.0 3 3 0.1389 0.3611 0.938 4 4 0.5 0.0 0.1771 5 5 0.1399 0.3601 0.2554 6 6 0.087 0.1857 0.7896 7 1 0.1686 0.6686 0.4924 8 1 0.6686 0.8314 0.5076 9 1 0.8314 0.3314 0.4924 10 3 0.3611 0.8611 0.062 11 3 0.8611 0.6389 0.938 12 3 0.6389 0.1389 0.062 13 4 0.0 0.5 0.8229 14 5 0.3601 0.8601 0.7446 15 5 0.8601 0.6399 0.2554 16 5 0.6399 0.1399 0.7446 17 6 0.1857 0.913 0.2104 18 6 0.913 0.8143 0.7896 19 6 0.8143 0.087 0.2104 20 2 0.5 0.5 0.0 21 6 0.413 0.6857 0.2104 22 6 0.3143 0.413 0.7896 23 6 0.587 0.3143 0.2104 24 6 0.6857 0.587 0.7896 X-ray density (g/cm cub.) = 3.38 MU (1/cm) = 249.199 Mass attenuation coefficient (cm**2/g) = 73.694 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ca 2.88 8 2.4964 4 2.4687 5 2.383 6 2.701 5 2.701 5 2.7434 6 2.383 6 2.7434 6 2 Zn ,Co 2.628 4 1.9211 6 1.9211 6 1.9211 6 1.9211 6 3 Si 2.1 4 1.5922 5 1.6138 6 1.6425 4 1.6138 6 4 O 3.264 8 3.2407 5 2.6656 5 3.2407 5 2.6656 5 2.5582 6 2.5582 6 2.5582 6 2.5582 6 5 O 3.264 7 3.0358 6 2.7377 6 3.2407 4 2.6656 4 3.0974 5 3.0358 6 2.7377 6 6 O 3.264 7 2.7377 5 3.0358 5 2.5582 4 3.0999 6 3.2104 6 3.0999 6 2.5162 6 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 1 0 8.0 15.999 0.09 100.32 4 7.3 22.4 2 0 0 1 8.833 17.666 0.1 81.89 2 47.1 383.9 3 1 0 1 10.508 21.017 0.118 57.22 8 17.1 141.5 4 2 0 0 11.35 22.701 0.128 48.74 4 9.6 19.1 5 1 1 1 11.96 23.921 0.135 43.69 8 49.9 920.8 6 2 1 0 12.711 25.423 0.143 38.44 8 17.4 99.1 7 2 0 1 14.455 28.911 0.162 29.27 8 74.4 1372.4 8 2 1 1 15.564 31.129 0.174 24.98 16 73.5 2286.5 9 2 2 0 16.161 32.321 0.181 23.04 4 59.0 339.2 10 0 0 2 17.885 35.77 0.199 18.48 2 58.8 135.1 11 3 1 0 18.13 36.261 0.202 17.93 8 73.5 821.1 12 2 2 1 18.535 37.069 0.206 17.08 8 42.4 260.4 13 1 0 2 18.814 37.627 0.209 16.53 8 33.2 154.7 14 3 0 1 19.436 38.873 0.216 15.38 8 33.7 148.1 15 1 1 2 19.705 39.409 0.219 14.92 8 29.5 110.3 16 3 1 1 20.304 40.609 0.225 13.96 16 28.3 189.9 17 3 2 0 20.781 41.563 0.23 13.25 8 8.9 8.9 18 2 0 2 21.393 42.786 0.237 12.42 8 11.0 12.7 19 2 1 2 22.198 44.395 0.245 11.43 16 36.8 262.4 20 3 2 1 22.743 45.487 0.251 10.82 16 17.1 53.8 21 4 0 0 23.18 46.36 0.256 10.37 4 33.1 48.1 22 4 1 0 23.937 47.874 0.263 9.64 8 42.1 144.6 23 2 2 2 24.486 48.972 0.269 9.15 8 53.4 221.3 24 3 3 0 24.677 49.353 0.271 8.99 4 51.2 99.8 25 4 0 1 24.993 49.986 0.274 8.74 8 28.9 61.8 26 3 0 2 25.213 50.427 0.277 8.56 8 12.1 10.6 27 4 1 1 25.71 51.42 0.282 8.19 16 37.9 199.0 28 3 1 2 25.926 51.852 0.284 8.04 16 77.3 814.2 29 4 2 0 26.109 52.218 0.286 7.91 8 66.6 297.4 30 3 3 1 26.413 52.826 0.289 7.7 8 52.2 177.6 31 0 0 3 27.43 54.86 0.299 7.07 2 18.6 5.2 32 4 2 1 27.781 55.563 0.303 6.87 16 33.7 131.9 33 3 2 2 27.986 55.972 0.305 6.75 16 23.2 61.3 34 1 0 3 28.103 56.206 0.306 6.69 8 18.5 19.3 35 1 1 3 28.766 57.531 0.312 6.35 8 42.2 95.5 36 4 3 0 29.474 58.947 0.319 6.01 8 0.4 0.0 37 4 0 2 29.95 59.901 0.324 5.79 8 9.5 4.4 38 2 0 3 30.063 60.125 0.325 5.75 8 43.6 92.3 39 5 1 0 30.117 60.234 0.326 5.72 8 29.1 41.1 40 4 1 2 30.588 61.175 0.33 5.53 16 14.2 19.0 41 2 1 3 30.698 61.397 0.331 5.48 16 32.7 99.5 42 4 3 1 31.026 62.052 0.335 5.36 16 2.4 0.5 43 5 0 1 31.026 62.052 0.335 5.36 8 16.3 12.0 44 3 3 2 31.217 62.434 0.336 5.29 8 8.3 3.1 45 5 1 1 31.65 63.301 0.341 5.13 16 44.0 168.4 46 5 2 0 32.0 64.001 0.344 5.01 8 21.2 19.1 47 4 2 2 32.455 64.911 0.348 4.86 16 31.7 82.6 48 2 2 3 32.563 65.125 0.349 4.82 8 54.7 122.3 49 3 0 3 33.171 66.342 0.355 4.63 8 36.1 51.1 50 5 2 1 33.485 66.971 0.358 4.54 16 49.9 191.3 51 3 1 3 33.774 67.548 0.361 4.46 16 32.8 81.3 52 4 4 0 33.825 67.65 0.361 4.45 4 76.6 110.6 53 5 3 0 35.015 70.03 0.372 4.14 8 36.5 46.7 54 4 4 1 35.271 70.543 0.375 4.08 8 49.1 83.3 55 4 3 2 35.451 70.901 0.376 4.04 16 21.5 31.5 56 5 0 2 35.451 70.901 0.376 4.04 8 9.4 3.0 57 3 2 3 35.553 71.107 0.377 4.02 16 12.0 9.7 58 5 1 2 36.036 72.072 0.382 3.91 16 24.0 38.2 59 6 0 0 36.187 72.375 0.383 3.88 4 79.4 103.5 60 5 3 1 36.44 72.88 0.386 3.83 16 6.1 2.4 61 6 1 0 36.768 73.535 0.389 3.76 8 30.6 29.8 62 4 0 3 37.296 74.591 0.393 3.67 8 27.5 23.5 63 6 0 1 37.594 75.189 0.396 3.61 8 11.1 3.7 64 5 2 2 37.769 75.539 0.398 3.58 16 18.2 20.2 65 4 1 3 37.87 75.739 0.398 3.57 16 39.4 93.6 66 0 0 4 37.895 75.791 0.399 3.56 2 72.3 39.5 67 6 1 1 38.167 76.334 0.401 3.52 16 20.0 23.9 68 3 3 3 38.441 76.881 0.404 3.47 8 51.0 76.5 69 1 0 4 38.466 76.933 0.404 3.47 8 10.0 3.0 70 6 2 0 38.489 76.978 0.404 3.47 8 22.1 14.3 71 1 1 4 39.035 78.069 0.409 3.38 8 19.6 11.0 72 5 4 0 39.057 78.114 0.409 3.38 8 8.8 2.2 73 4 4 2 39.476 78.952 0.413 3.32 8 36.1 36.6 74 4 2 3 39.575 79.15 0.414 3.31 16 20.5 23.6 75 6 2 1 39.868 79.737 0.416 3.27 16 41.3 94.3 76 2 0 4 40.164 80.329 0.419 3.23 8 6.7 1.2 77 5 4 1 40.431 80.863 0.421 3.2 16 28.9 45.3 78 5 3 2 40.603 81.205 0.422 3.18 16 34.6 64.6 79 2 1 4 40.726 81.452 0.424 3.17 16 11.2 6.7 80 6 3 0 41.309 82.618 0.428 3.11 8 19.0 9.5 81 6 0 2 41.722 83.445 0.432 3.06 8 52.1 70.3 82 6 1 2 42.28 84.561 0.437 3.01 16 15.1 11.7 83 4 3 3 42.378 84.756 0.438 3.0 16 25.7 33.6 84 5 0 3 42.378 84.756 0.438 3.0 8 2.6 0.2 85 2 2 4 42.403 84.806 0.438 3.0 8 37.9 36.5 86 6 3 1 42.667 85.335 0.44 2.98 16 11.0 6.1 87 5 1 3 42.935 85.869 0.442 2.96 16 42.2 89.2 88 3 0 4 42.96 85.919 0.442 2.96 8 34.6 29.9 89 3 1 4 43.516 87.031 0.447 2.92 16 36.6 66.2 90 6 2 2 43.949 87.897 0.45 2.89 16 16.5 13.2 91 5 5 0 44.093 88.186 0.452 2.88 4 5.3 0.3 92 7 1 0 44.093 88.186 0.452 2.88 8 11.3 3.1 93 5 4 2 44.504 89.007 0.455 2.85 16 18.2 16.0 94 5 2 3 44.601 89.202 0.456 2.85 16 22.6 24.6 95 7 0 1 44.889 89.778 0.458 2.83 8 1.5 0.1 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 0 0 1 8.833 17.666 5.0163 383.9 16.8 17.0 5.6 2 1 0 1 10.508 21.017 4.22348 141.5 6.2 6.2 5.6 3 1 1 1 11.96 23.921 3.71695 920.8 40.3 40.5 5.6 4 2 1 0 12.711 25.423 3.50065 99.1 4.3 4.4 5.6 5 2 0 1 14.455 28.911 3.08574 1372.4 60.0 60.1 5.6 6 2 1 1 15.564 31.129 2.87074 2286.5 100.0 100.0 5.6 7 2 2 0 16.161 32.321 2.76751 339.2 14.8 14.8 5.6 8 0 0 2 17.885 35.77 2.50815 135.1 5.9 5.9 5.7 9 3 1 0 18.13 36.261 2.47534 821.1 35.9 35.7 5.7 10 2 2 1 18.535 37.069 2.42319 260.4 11.4 11.3 5.7 11 1 0 2 18.814 37.627 2.38853 154.7 6.8 6.7 5.7 12 3 0 1 19.436 38.873 2.31481 148.1 6.5 6.4 5.7 13 1 1 2 19.705 39.409 2.28454 110.3 4.8 4.8 5.7 14 3 1 1 20.304 40.609 2.21979 189.9 8.3 8.2 5.7 15 2 1 2 22.198 44.395 2.03885 262.4 11.5 11.3 5.7 16 3 2 1 22.743 45.487 1.99242 53.8 2.4 2.3 5.7 17 4 0 0 23.18 46.36 1.95693 48.1 2.1 2.1 5.7 18 4 1 0 23.937 47.874 1.8985 144.6 6.3 6.2 5.7 19 2 2 2 24.486 48.972 1.85847 221.3 9.7 9.5 5.7 20 3 3 0 24.677 49.353 1.84501 99.8 4.4 4.3 5.7 21 4 0 1 24.993 49.986 1.82311 61.8 2.7 2.7 5.7 22 4 1 1 25.71 51.42 1.77559 199.0 8.7 8.5 5.8 23 3 1 2 25.926 51.852 1.76181 814.2 35.6 34.9 5.8 24 4 2 0 26.109 52.218 1.75033 297.4 13.0 12.7 5.8 25 3 3 1 26.413 52.826 1.7316 177.6 7.8 7.6 5.8 26 4 2 1 27.781 55.563 1.65261 131.9 5.8 5.6 5.8 27 3 2 2 27.986 55.972 1.64149 61.3 2.7 2.6 5.8 28 1 1 3 28.766 57.531 1.60066 95.5 4.2 4.1 5.8 29 2 0 3 30.063 60.125 1.53765 92.3 4.0 3.9 5.8 30 5 1 0 30.117 60.234 1.53514 41.1 1.8 1.7 5.8 31 2 1 3 30.698 61.397 1.50882 99.5 4.4 4.2 5.8 32 5 1 1 31.65 63.301 1.46794 168.4 7.4 7.1 5.9 33 4 2 2 32.455 64.911 1.43537 82.6 3.6 3.5 5.9 34 2 2 3 32.563 65.125 1.43116 122.3 5.4 5.1 5.9 35 3 0 3 33.171 66.342 1.40783 51.1 2.2 2.1 5.9 36 5 2 1 33.485 66.971 1.39613 191.3 8.4 8.0 5.9 37 3 1 3 33.774 67.548 1.38559 81.3 3.6 3.4 5.9 38 4 4 0 33.825 67.65 1.38375 110.6 4.8 4.6 5.9 39 5 3 0 35.015 70.03 1.34244 46.7 2.0 1.9 5.9 40 4 4 1 35.271 70.543 1.33393 83.3 3.6 3.5 5.9 41 4 3 2 35.451 70.901 1.32806 34.5 1.5 1.4 5.9 42 5 1 2 36.036 72.072 1.30935 38.2 1.7 1.6 5.9 43 6 0 0 36.187 72.375 1.30462 103.5 4.5 4.3 5.9 44 6 1 0 36.768 73.535 1.28687 29.8 1.3 1.2 6.0 45 4 0 3 37.296 74.591 1.27124 23.5 1.0 1.0 6.0 46 4 1 3 37.87 75.739 1.2548 133.1 5.8 5.5 6.0 47 6 1 1 38.167 76.334 1.2465 23.9 1.0 1.0 6.0 48 3 3 3 38.441 76.881 1.23898 79.5 3.5 3.3 6.0 49 4 4 2 39.476 78.952 1.2116 36.6 1.6 1.5 6.0 50 4 2 3 39.575 79.15 1.20906 23.6 1.0 1.0 6.0 51 6 2 1 39.868 79.737 1.20163 94.3 4.1 3.9 6.0 52 5 4 1 40.431 80.863 1.18772 45.3 2.0 1.8 6.1 53 5 3 2 40.603 81.205 1.18357 64.6 2.8 2.6 6.1 54 6 0 2 41.722 83.445 1.15741 70.3 3.1 2.8 6.1 55 2 2 4 42.403 84.806 1.14227 70.2 3.1 2.8 6.1 56 5 1 3 42.935 85.869 1.13083 119.1 5.2 4.8 6.1 57 3 1 4 43.516 87.031 1.1187 66.2 2.9 2.7 6.1 58 5 2 3 44.601 89.202 1.09701 24.6 1.1 1.0 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) |