Materials Data on ThSi3Os by Materials Project

Abstract

ThOsSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th4+ is bonded to twelve Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ThSi12 cuboctahedra. There are a spread of Th–Si bond distances ranging from 3.11–3.42 Å. Os8+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.37 Å) and four longer (2.39 Å) Os–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted single-bond geometry to four equivalent Th4+, one Os8+, and four equivalent Si4- atoms. All Si–Si bond lengths are 2.63 Å. In the second Si4- site, Si4- is bonded in a distorted bent 120 degrees geometry to four equivalent Th4+, two equivalent Os8+, and two equivalent Si4- atoms.