Crystal structure of β-CaNi<sub>5</sub>D<sub>0.77</sub> by rietveld analysis of neutron powder-diffraction data期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Crystal structure of β-CaNi₅D_0.77 by rietveld analysis of neutron powder-diffraction data

Authors:	LD Calvert BM Powell JJ Murray Y Le Page

Institution:	1. Division of Chemistry, National Research Council of Canada, Ottawa, Ontario K1A OR9 Canada;2. Physics Division, Atomic Energy of Canada Limited, Chalk River Nuclear Laboratories, Chalk River, Ontario K0J 1J0 Canada

Abstract:	β-CaNi₅D_0.77 is orthorhombic (a = 8.6033(13) b = 5.0810(9) c = 7.8557(15)Å, Pmcm, Z = 4, D_x = 6.48 g cm^?3, V = 343.4Å³, FW = 1339.8 amu. Rietveld analysis of a neutron powder-diffraction pattern shows that D atoms occupy the centers of Ni₄Ca₂] square dipyramids (“octahedra”) linked through the Ca atoms at opposite apices and forming chains. About 80% of the deuterium atoms occupy fairly regular sites (DNi = 1.53, 1.80, 1.86, 1.86 Å; DCa = 2.42, 2.45 Å). The remaining 20% occupy very distorted sites (DNi = 1.21, 1.38, 2.07, 2.07 Å; DCa = 2.54, 2.60 Å). The average DD distance in a chain is 4.3 Å.

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