Synthesis, crystal structure, and optical properties of Ba2Cu2ThS5, and electronic structures of Ba2Cu2ThS5 and Ba2Cu2US5

被引：27

作者：

Mesbah, Adel ^{[1
]}

Lebegue, Sebastien ^{[2
]}

Klingsporn, Jordan M. ^{[1
]}

Stojko, Wojciech ^{[1
]}

Van Duyne, Richard P. ^{[1
]}

Ibers, James A. ^{[1
]}

机构：

[1] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA

[2] Univ Lorraine, Fac Sci & Tech, Lab Cristallog Resonance Magnet & Modelisat CRM2, UMR UHPCNRS 7036, F-54506 Vandoeuvre Les Nancy, France

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2013年 / 200卷

基金：

美国国家科学基金会;

关键词：

Single-crystal X-ray structure; Barium copper actinide sulfides; Optical properties; Electronic structures; Band gaps; URANIUM; SULFIDES; CHALCOGENIDE; EXCHANGE;

D O I：

10.1016/j.jssc.2013.01.016

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The compound Ba2Cu2ThS5 has been synthesized by the reaction of BaS, S, Cu, and Th at 1173 K. It crystallizes in the monoclinic space group C-2h(3)-C2/m with two formula units in a cell of dimensions a=13.5616(8) angstrom, b=4.1159(2) angstrom, c=9.3548(6) angstrom, beta=115.89(1) (100 K). The structure comprises Ba2+ cations and (2)(infinity)[Cu2ThS54-] layers. The two dimensional layers are formed by the connection of ThS6 octahedra and CuS4 tetrahedra along [001] with a sequence .... oct tet tet oct tet tet .... Optical measurements performed on Ba2Cu2ThS5 indicate an indirect band gap of 1.86 eV. DFT calculations performed with the HSE06 functional yield band gaps of 1.7 eV for Ba2Cu2ThS5 and 1.5 eV for the isostructural compound Ba2Cu2US5. (C) 2013 Elsevier Inc. All rights reserved.

引用

页码：349 / 353

页数：5

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