Materials Data on Th(Re2Si)2 by Materials Project

Abstract

Th(Re2Si)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th is bonded in a 7-coordinate geometry to ten Re and seven Si atoms. There are a spread of Th–Re bond distances ranging from 3.29–3.52 Å. There are a spread of Th–Si bond distances ranging from 3.12–3.18 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to two equivalent Th, eight Re, and two equivalent Si atoms. There are a spread of Re–Re bond distances ranging from 2.62–2.98 Å. Both Re–Si bond lengths are 2.52 Å. In the second Re site, Re is bonded in a 12-coordinate geometry to three equivalent Th, six Re, and three Si atoms. There are a spread of Re–Re bond distances ranging from 2.61–2.77 Å. There are one shorter (2.49 Å) and two longer (2.60 Å) Re–Si bond lengths. In the third Re site, Re is bonded in a 12-coordinate geometry to two equivalent Th, eight Re, and three Si atoms. There are one shorter (2.73 Å) and two longer (2.90 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.48–3.04 Å. In the fourth Re site, Re is bonded to three equivalent Th, six Re, and three equivalent Si atoms to form distorted face-sharing ReTh3Re6Si3 cuboctahedra. There are one shorter (2.46 Å) and two longer (2.54 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Th, five Re, and one Si atom. The Si–Si bond length is 2.61 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Th and six Re atoms.