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 *** *********************** NICHROMITE 1, f-oxospinelides, sf-spinel, s-chromite NiCr(2)O(4) Cubic * Fd3m Z = 8 *Fd3m 16 .4 .1997 Ref.Str.: Hill R.I., Craig J.R., Gibbs G.V. (1979) * Phys. Chem. Minerals, 4, 317-339 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.305 alpha = 90.0 b = 8.305 beta = 90.0 c = 8.305 gamma = 90.0 Unit cell volume (cub. angs.) = 572.82 Molar volume ( cub.cm/mol.) = 43.13 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.125 0.125 0.125 0.0 Ni = 1.00 2 0.5 0.5 0.5 0.0 Cr = 1.00 3 0.26 0.26 0.26 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.125 0.125 0.125 2 2 0.5 0.5 0.5 3 3 0.26 0.26 0.26 4 1 0.875 0.875 0.875 5 3 0.74 0.74 0.74 6 1 0.375 0.875 0.375 7 1 0.625 0.125 0.625 8 1 0.375 0.375 0.875 9 2 0.0 0.25 0.75 10 2 0.25 0.75 0.0 11 2 0.75 0.0 0.25 12 3 0.24 0.01 0.51 13 3 0.49 0.99 0.76 14 3 0.51 0.24 0.01 15 1 0.625 0.625 0.125 16 1 0.875 0.375 0.375 17 1 0.125 0.625 0.625 18 3 0.76 0.49 0.99 19 3 0.01 0.51 0.24 20 3 0.99 0.76 0.49 21 2 0.0 0.75 0.25 22 2 0.75 0.25 0.0 23 2 0.25 0.0 0.75 24 3 0.24 0.51 0.01 25 3 0.99 0.49 0.76 26 3 0.01 0.24 0.51 27 3 0.76 0.99 0.49 28 3 0.51 0.01 0.24 29 3 0.49 0.76 0.99 30 2 0.25 0.25 0.5 31 2 0.25 0.5 0.25 32 2 0.0 0.5 0.0 33 2 0.75 0.5 0.75 34 2 0.0 0.0 0.5 35 2 0.5 0.25 0.25 36 2 0.5 0.0 0.0 37 2 0.5 0.75 0.75 38 2 0.75 0.75 0.5 39 3 0.49 0.49 0.26 40 3 0.01 0.74 0.01 41 3 0.76 0.26 0.76 42 3 0.51 0.74 0.51 43 3 0.76 0.76 0.26 44 3 0.74 0.01 0.01 45 3 0.26 0.76 0.76 46 3 0.74 0.51 0.51 47 3 0.99 0.99 0.26 48 3 0.01 0.01 0.74 49 3 0.49 0.26 0.49 50 3 0.24 0.74 0.24 51 3 0.99 0.26 0.99 52 3 0.24 0.24 0.74 53 3 0.26 0.49 0.49 54 3 0.74 0.24 0.24 55 3 0.26 0.99 0.99 56 3 0.51 0.51 0.74 X-ray density (g/cm cub.) = 5.26 MU (1/cm) = 1265.814 Mass attenuation coefficient (cm**2/g) = 240.859 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ni 2.52 4 1.9419 3 1.9419 3 1.9419 3 1.9419 3 2 Cr 2.628 6 1.9967 3 1.9967 3 1.9967 3 1.9967 3 1.9967 3 1.9967 3 3 O 3.264 12 2.941 3 2.941 3 2.941 3 2.941 3 2.941 3 2.941 3 2.7014 3 3.1712 3 2.7014 3 3.1712 3 2.7014 3 3.1712 3 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 1 9.244 18.489 0.104 74.57 8 65.2 773.4 2 2 2 0 15.209 30.417 0.17 26.26 12 165.3 2622.7 3 3 1 0 17.056 34.111 0.19 20.49 24 0.0 0.0 4 1 1 3 17.915 35.831 0.2 18.41 24 248.0 8280.4 5 2 2 2 18.741 37.482 0.209 16.67 8 112.7 516.1 6 4 0 0 21.777 43.554 0.241 11.93 6 280.8 1720.4 7 3 3 1 23.846 47.692 0.262 9.72 24 9.2 6.0 8 2 2 4 27.025 54.049 0.295 7.31 24 125.4 841.3 9 1 1 5 28.812 57.624 0.313 6.32 24 229.7 2440.0 10 3 3 3 28.812 57.624 0.313 6.32 8 167.6 432.8 11 4 4 0 31.646 63.292 0.341 5.13 12 443.5 3690.3 12 5 3 0 32.739 65.478 0.351 4.76 24 0.0 0.0 13 5 3 1 33.279 66.557 0.356 4.6 48 37.0 92.0 14 4 4 2 33.814 67.627 0.361 4.45 24 6.7 1.5 15 6 2 0 35.916 71.832 0.381 3.94 24 100.8 292.8 16 3 3 5 37.459 74.918 0.395 3.64 24 168.3 753.5 17 2 2 6 37.968 75.937 0.399 3.55 24 104.6 284.0 18 4 4 4 39.985 79.969 0.417 3.26 8 175.5 244.5 19 7 1 0 40.983 81.966 0.426 3.14 24 0.0 0.0 20 1 1 7 41.48 82.96 0.43 3.09 24 10.8 2.7 21 5 5 1 41.48 82.96 0.43 3.09 24 54.2 66.5 22 6 4 2 43.953 87.906 0.451 2.89 48 93.8 371.3 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 1 1 9.244 18.489 4.79489 773.4 9.3 9.5 5.6 2 2 2 0 15.209 30.417 2.93626 2622.7 31.7 31.8 5.6 3 1 1 3 17.915 35.831 2.50405 8280.4 100.0 100.0 5.7 4 2 2 2 18.741 37.482 2.39745 516.1 6.2 6.2 5.7 5 4 0 0 21.777 43.554 2.07625 1720.4 20.8 20.6 5.7 6 2 2 4 27.025 54.049 1.69525 841.3 10.2 10.0 5.8 7 1 1 5 28.812 57.624 1.5983 2872.8 34.7 33.8 5.8 8 4 4 0 31.646 63.292 1.46813 3690.3 44.6 43.1 5.9 9 5 3 1 33.279 66.557 1.4038 92.0 1.1 1.1 5.9 10 6 2 0 35.916 71.832 1.31314 292.8 3.5 3.4 5.9 11 3 3 5 37.459 74.918 1.2665 753.5 9.1 8.6 6.0 12 2 2 6 37.968 75.937 1.25203 284.0 3.4 3.2 6.0 13 4 4 4 39.985 79.969 1.19872 244.5 3.0 2.8 6.0 14 6 4 2 43.953 87.906 1.1098 371.3 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) |