Crystal structure, polymorphism, and thermal properties of yttrium borohydride Y(BH4)3

被引：70

作者：

Frommen, Christoph ^{[1
]}

Aliouane, Nadir ^{[1
]}

Deledda, Stefano ^{[1
]}

Fonnelop, Jon Erling ^{[1
]}

Grove, Hilde ^{[1
]}

Lieutenant, Klaus ^{[1
]}

Llamas-Jansa, Isabel ^{[1
]}

Sartori, Sabrina ^{[1
]}

Sorby, Magnus H. ^{[1
]}

Hauback, Bjorn C. ^{[1
]}

机构：

[1] Inst Energy Technol, Dept Phys, NO-2027 Kjeller, Norway

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2010年 / 496卷 / 1-2期

关键词：

Metal hydrides; Crystal structure; Phase transitions; Neutron diffraction; Calorimetry; Mechanochemical processing; HYDROGEN STORAGE; MAGNESIUM BOROHYDRIDE; CALCIUM BOROHYDRIDE; TETRAHYDROBORATE; 1ST-PRINCIPLES; LISC(BH4)(4); MG(BH4)(2); DENSITY; LIBH4; NMR;

D O I：

10.1016/j.jallcom.2010.02.180

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Y(BH4)(3) was synthesized by cryo-milling mixtures of LiBH4 and YCl3 and characterized by powder X-ray and neutron diffraction (PXD, PND), differential scanning calorimetry (DSC), and temperature programmed desorption (TPD). The crystal structure was refined in the space group Pa-3 (no. 205) with lattice constant a = 10.8522(7)angstrom from B-11 and D (H-2) substituted samples using PND. It was found to contain Y3+ cations in a highly distorted octahedral environment formed by six [BD4](-) complex anions. Heat treatment under 10 MPa of deuterium at 475 K led to a phase transformation from the primitive cubic room-temperature phase to a face-centered cubic high-temperature phase with space group Fm-3c (no. 226) and lattice constant a = 11.0086(1) angstrom. This high-temperature phase shows an ideal and undistorted octahedral coordination around the central Y3+ cation. In situ synchrotron radiation powder X-ray diffraction experiments (SR-PXD) show the presence of an intermediate phase during the thermal decomposition of Y(BH4)(3) with presumably orthorhombic symmetry, and lattice constants a = 12.170(14) angstrom, b = 7.670(5) angstrom, and c = 7.478 (6) angstrom, in a narrow temperature region between 473 K and 520 K. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：710 / 716

页数：7

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