Materials Data on Y3(CuSi)4 by Materials Project

Abstract

Y3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Si4- atoms to form edge-sharing YSi6 octahedra. There are four shorter (2.92 Å) and two longer (2.95 Å) Y–Si bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (2.96 Å) and four longer (2.97 Å) Y–Si bond lengths. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.48 Å. There are a spread of Cu–Si bond distances ranging from 2.44–2.57 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Y3+ and six equivalent Cu+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Y3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.41 Å.