The crystal and electronic structure of CaPd3H

被引：8
作者：
Rönnebro, E
Noréus, D
Gupta, M
Kadir, K
Hauback, B
Lundqvist, P
机构：
[1] Univ Stockholm, Arrhenius Lab, Dept Struct Chem, S-10691 Stockholm, Sweden
[2] Univ Paris 11, Inst Sci Mat, URA 446, F-91405 Orsay, France
[3] Inst Energy Technol, Dept Phys, N-2007 Kjeller, Norway
[4] Royal Inst Technol, S-10044 Stockholm, Sweden
来源：
MATERIALS RESEARCH BULLETIN | 2000年 / 35卷 / 03期
关键词：
hydrides; X-ray diffraction; crystal structure; electronic structure;
D O I：
10.1016/S0025-5408(00)00226-9
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A new calcium substituted palladium hydride, CaPd3H, has been synthesized and the metal structure was found to be of the Ni3Ti (D0(24)) type. From a Guinier-Hagg X-ray powder diffraction pattern the unit cell dimensions were determined to be a = 5.8617(2) and c = 9.7793(6) Angstrom. Resistance measurements did not reveal any superconducting transition, but the alloy has metallic character. From considerations of bonding distances in the binary hydrides, the hydrogen atoms are restricted to the octahedral site coordinated by six palladium atoms. The experimental results were confirmed by theoretical calculations on the electronic structure, using the LMTO method. The d-electron bands are filled at the CaPd3H composition, thus limiting the hydrogen occupancy to only one H atom per formula unit. (C) 2000 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：315 / 323
页数：9
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