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 *** *********************** BORNHARDTITE 1, t-spinel, f-bornhardtite, g-bornhardtite CoCo(2)Se(4) Cubic * Fd3m Z = 8 *Fd3m 27 .5 .1994 Ref.Str.: Hill R.J., Craig J.R., Gibbs G.V. (1978) * J. Phys. Chem. Solids, 39, 1105-1111 Ref.Composition & Lattice: Povarennih A.S. (1966) * Kristallohim. klassif. miner. vidov (in Russia) Reserv: The coordinates of atoms are from indite. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 10.2 alpha = 90.0 b = 10.2 beta = 90.0 c = 10.2 gamma = 90.0 Unit cell volume (cub. angs.) = 1061.21 Molar volume ( cub.cm/mol.) = 79.9 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 Co = 1.00 2 0.5 0.5 0.5 0.0 Co = 1.00 3 0.2591 0.2591 0.2591 0.0 Se = 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 0.2591 0.2591 0.2591 4 1 0.875 0.875 0.875 5 3 0.7409 0.7409 0.7409 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 0.2409 0.0091 0.5091 13 3 0.4909 0.9909 0.7591 14 3 0.5091 0.2409 0.0091 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 0.7591 0.4909 0.9909 19 3 0.0091 0.5091 0.2409 20 3 0.9909 0.7591 0.4909 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 0.2409 0.5091 0.0091 25 3 0.9909 0.4909 0.7591 26 3 0.0091 0.2409 0.5091 27 3 0.7591 0.9909 0.4909 28 3 0.5091 0.0091 0.2409 29 3 0.4909 0.7591 0.9909 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 0.4909 0.4909 0.2591 40 3 0.0091 0.7409 0.0091 41 3 0.7591 0.2591 0.7591 42 3 0.5091 0.7409 0.5091 43 3 0.7591 0.7591 0.2591 44 3 0.7409 0.0091 0.0091 45 3 0.2591 0.7591 0.7591 46 3 0.7409 0.5091 0.5091 47 3 0.9909 0.9909 0.2591 48 3 0.0091 0.0091 0.7409 49 3 0.4909 0.2591 0.4909 50 3 0.2409 0.7409 0.2409 51 3 0.9909 0.2591 0.9909 52 3 0.2409 0.2409 0.7409 53 3 0.2591 0.4909 0.4909 54 3 0.7409 0.2409 0.2409 55 3 0.2591 0.9909 0.9909 56 3 0.5091 0.5091 0.7409 X-ray density (g/cm cub.) = 6.16 MU (1/cm) = 688.523 Mass attenuation coefficient (cm**2/g) = 111.684 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Co 3.252 4 2.3691 3 2.3691 3 2.3691 3 2.3691 3 2 Co 3.252 6 2.4607 3 2.4607 3 2.4607 3 2.4607 3 2.4607 3 2.4607 3 3 Se 4.632 12 3.611 3 3.611 3 3.611 3 3.611 3 3.611 3 3.611 3 3.3437 3 3.8688 3 3.3437 3 3.8688 3 3.3437 3 3.8688 3 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 1 1 1 8.736 17.473 0.085 83.76 8 147.1 1287.2 2 2 2 0 14.361 28.722 0.139 29.68 12 198.9 1250.9 3 3 1 0 16.1 32.199 0.155 23.23 24 0.0 0.0 4 1 1 3 16.908 33.817 0.163 20.88 24 279.6 3480.0 5 2 2 2 17.684 35.369 0.17 18.94 8 532.3 3811.4 6 4 0 0 20.534 41.069 0.196 13.61 6 1014.9 7470.2 7 3 3 1 22.473 44.945 0.214 11.12 24 69.4 114.0 8 2 2 4 25.442 50.885 0.24 8.39 24 147.4 388.2 9 1 1 5 27.108 54.215 0.255 7.26 24 417.9 2702.8 10 3 3 3 27.108 54.215 0.255 7.26 8 62.9 20.4 11 4 4 0 29.74 59.48 0.277 5.89 12 1173.0 8631.2 12 5 3 0 30.752 61.505 0.286 5.46 24 0.0 0.0 13 5 3 1 31.251 62.503 0.29 5.27 48 104.7 246.4 14 4 4 2 31.746 63.492 0.294 5.09 24 38.4 16.0 15 6 2 0 33.684 67.368 0.31 4.49 24 110.9 117.6 16 3 3 5 35.102 70.204 0.321 4.12 24 217.8 416.7 17 2 2 6 35.569 71.138 0.325 4.01 24 398.9 1360.6 18 4 4 4 37.412 74.825 0.34 3.64 8 784.1 1591.9 19 7 1 0 38.322 76.644 0.347 3.49 24 0.0 0.0 20 1 1 7 38.774 77.548 0.35 3.42 24 61.2 27.4 21 5 5 1 38.774 77.548 0.35 3.42 24 245.8 440.6 22 6 4 2 41.013 82.026 0.367 3.14 48 150.5 303.0 23 5 5 3 42.344 84.687 0.377 3.01 24 331.4 703.9 24 7 3 1 42.344 84.687 0.377 3.01 48 47.0 28.3 25 8 0 0 44.55 89.101 0.392 2.85 6 947.6 1364.3 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 1 1 1 8.736 17.473 5.88897 1287.2 14.9 15.6 5.6 2 2 2 0 14.361 28.722 3.60624 1250.9 14.5 15.0 5.6 3 1 1 3 16.908 33.817 3.07542 3480.0 40.3 41.5 5.7 4 2 2 2 17.684 35.369 2.94449 3811.4 44.2 45.4 5.7 5 4 0 0 20.534 41.069 2.55 7470.2 86.5 88.5 5.7 6 3 3 1 22.473 44.945 2.34004 114.0 1.3 1.3 5.7 7 2 2 4 25.442 50.885 2.08207 388.2 4.5 4.5 5.8 8 1 1 5 27.108 54.215 1.96299 2723.2 31.6 31.8 5.8 9 4 4 0 29.74 59.48 1.80312 8631.2 100.0 100.0 5.8 10 5 3 1 31.251 62.503 1.72411 246.4 2.9 2.8 5.8 11 6 2 0 33.684 67.368 1.61276 117.6 1.4 1.3 5.9 12 3 3 5 35.102 70.204 1.55549 416.7 4.8 4.7 5.9 13 2 2 6 35.569 71.138 1.53771 1360.6 15.8 15.5 5.9 14 4 4 4 37.412 74.825 1.47224 1591.9 18.4 18.0 6.0 15 5 5 1 38.774 77.548 1.42829 468.0 5.4 5.3 6.0 16 6 4 2 41.013 82.026 1.36303 303.0 3.5 3.4 6.1 17 5 5 3 42.344 84.687 1.32793 732.2 8.5 8.1 6.1 18 8 0 0 44.55 89.101 1.275 1364.3 15.8 14.9 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) |