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 *** *********************** DIAMOND 2, mathematical model C Orthorhombic P ban Z = 16 Pban 15 .11 .10 Ref.Str.: Fayos J. (1999) * J. Solid State Chem., 148, 278-285 R: ATOMIC. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.127 alpha = 90.0 b = 4.937 beta = 90.0 c = 4.819 gamma = 90.0 Unit cell volume (cub. angs.) = 98.19 Molar volume ( cub.cm/mol.) = 3.7 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0257 0.1387 0.3376 0.0 C = 1.00 2 0.3312 0.1644 0.1871 0.0 C = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0257 0.1387 0.3376 2 2 0.3312 0.1644 0.1871 3 1 0.9743 0.8613 0.3376 4 2 0.6688 0.8356 0.1871 5 1 0.4743 0.6387 0.3376 6 2 0.1688 0.6644 0.1871 7 1 0.5257 0.3613 0.3376 8 2 0.8312 0.3356 0.1871 9 1 0.5257 0.6387 0.6624 10 2 0.8312 0.6644 0.8129 11 1 0.4743 0.3613 0.6624 12 2 0.1688 0.3356 0.8129 13 1 0.9743 0.1387 0.6624 14 2 0.6688 0.1644 0.8129 15 1 0.0257 0.8613 0.6624 16 2 0.3312 0.8356 0.8129 X-ray density (g/cm cub.) = 3.25 MU (1/cm) = 14.946 Mass attenuation coefficient (cm**2/g) = 4.6 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 C 1.848 4 1.46 2 1.3859 1 1.4544 2 1.5795 1 2 C 1.848 2 1.46 1 1.4544 1 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 0 0 1 9.198 18.395 0.104 75.35 2 5.6 49.0 2 1 1 0 14.079 28.159 0.158 30.96 4 13.0 215.5 3 1 1 1 16.923 33.845 0.189 20.85 8 12.8 283.5 4 0 2 0 18.182 36.365 0.203 17.82 2 18.3 124.1 5 0 0 2 18.644 37.288 0.208 16.86 2 32.2 361.8 6 0 2 1 20.524 41.048 0.228 13.63 4 2.4 3.3 7 2 0 0 21.919 43.837 0.242 11.76 2 10.4 26.3 8 1 2 1 23.402 46.805 0.258 10.14 8 19.5 319.6 9 1 1 2 23.686 47.371 0.261 9.87 8 2.6 5.3 10 2 0 1 23.958 47.917 0.264 9.62 4 15.8 99.5 11 2 1 1 25.786 51.572 0.282 8.14 8 10.0 67.0 12 0 2 2 26.534 53.068 0.29 7.62 4 8.5 23.1 13 0 0 3 28.655 57.309 0.311 6.4 2 1.4 0.2 14 1 2 2 28.957 57.914 0.314 6.25 8 7.8 31.5 15 2 2 0 29.113 58.226 0.316 6.18 4 1.7 0.7 16 2 0 2 29.437 58.874 0.319 6.02 4 1.2 0.3 17 1 3 0 30.259 60.518 0.327 5.66 4 6.8 10.8 18 2 2 1 30.805 61.61 0.332 5.44 8 3.3 4.9 19 2 1 2 31.04 62.081 0.335 5.35 8 13.4 79.9 20 1 3 1 31.914 63.829 0.343 5.04 8 11.3 53.3 21 1 1 3 32.527 65.055 0.349 4.83 8 15.2 92.5 22 0 2 3 34.898 69.796 0.371 4.17 4 4.5 3.5 23 3 1 0 35.539 71.079 0.377 4.02 4 17.8 52.9 24 2 2 2 35.603 71.206 0.378 4.01 8 1.7 0.9 25 1 3 2 36.638 73.276 0.387 3.79 8 0.7 0.2 26 1 2 3 36.998 73.997 0.391 3.72 8 4.4 6.0 27 3 1 1 37.074 74.147 0.391 3.71 8 1.6 0.8 28 2 0 3 37.423 74.846 0.394 3.64 4 22.7 78.1 29 2 3 1 38.291 76.583 0.402 3.5 8 1.6 0.7 30 0 4 0 38.615 77.23 0.405 3.45 2 23.2 38.6 31 2 1 3 38.859 77.717 0.407 3.41 8 4.6 5.9 32 0 0 4 39.745 79.49 0.415 3.29 2 9.2 5.8 33 0 4 1 40.108 80.216 0.418 3.24 4 4.3 2.5 34 3 2 1 41.349 82.697 0.429 3.1 8 5.4 7.4 35 3 1 2 41.558 83.115 0.431 3.08 8 9.2 21.8 36 1 4 1 42.123 84.246 0.435 3.03 8 10.7 28.6 37 2 3 2 42.742 85.484 0.441 2.97 8 2.5 1.5 38 2 2 3 43.088 86.177 0.443 2.95 8 5.7 8.1 39 1 1 4 43.164 86.327 0.444 2.94 8 5.4 7.2 40 1 3 3 44.076 88.151 0.452 2.88 8 18.9 85.0 41 0 4 2 44.523 89.047 0.455 2.85 4 11.7 16.2 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 9.198 18.395 4.819 49.0 13.5 13.7 5.6 2 1 1 0 14.079 28.159 3.1664 215.5 59.5 60.0 5.6 3 1 1 1 16.923 33.845 2.64627 283.5 78.3 78.6 5.7 4 0 2 0 18.182 36.365 2.4685 124.1 34.3 34.3 5.7 5 0 0 2 18.644 37.288 2.4095 361.8 100.0 100.0 5.7 6 2 0 0 21.919 43.837 2.0635 26.3 7.3 7.2 5.7 7 1 2 1 23.402 46.805 1.93934 319.6 88.3 87.5 5.7 8 1 1 2 23.686 47.371 1.91747 5.3 1.5 1.5 5.7 9 2 0 1 23.958 47.917 1.89691 99.5 27.5 27.2 5.7 10 2 1 1 25.786 51.572 1.77071 67.0 18.5 18.2 5.8 11 0 2 2 26.534 53.068 1.72425 23.1 6.4 6.3 5.8 12 1 2 2 28.957 57.914 1.59098 31.5 8.7 8.5 5.8 13 1 3 0 30.259 60.518 1.52862 10.8 3.0 2.9 5.8 14 2 2 1 30.805 61.61 1.50411 4.9 1.4 1.3 5.8 15 2 1 2 31.04 62.081 1.49383 79.9 22.1 21.4 5.8 16 1 3 1 31.914 63.829 1.45707 53.3 14.7 14.3 5.9 17 1 1 3 32.527 65.055 1.43254 92.5 25.6 24.7 5.9 18 3 1 0 35.539 71.079 1.32518 52.9 14.6 14.0 5.9 19 1 2 3 36.998 73.997 1.27998 6.0 1.7 1.6 6.0 20 2 0 3 37.423 74.846 1.26755 78.1 21.6 20.5 6.0 21 0 4 0 38.615 77.23 1.23425 38.6 10.7 10.1 6.0 22 2 1 3 38.859 77.717 1.22773 5.9 1.6 1.5 6.0 23 0 0 4 39.745 79.49 1.20475 5.8 1.6 1.5 6.0 24 3 2 1 41.349 82.697 1.16596 7.4 2.0 1.9 6.1 25 3 1 2 41.558 83.115 1.16115 21.8 6.0 5.6 6.1 26 1 4 1 42.123 84.246 1.14843 28.6 7.9 7.3 6.1 27 2 2 3 43.088 86.177 1.12758 8.1 2.2 2.1 6.1 28 1 1 4 43.164 86.327 1.126 7.2 2.0 1.8 6.1 29 1 3 3 44.076 88.151 1.10735 85.0 23.5 21.6 6.2 30 0 4 2 44.523 89.047 1.09851 16.2 4.5 4.1 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) |