Materials Data on Ti2Cr4Si5 by Materials Project

Abstract

Ti2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ti2+ is bonded to seven Si+2.40- atoms to form a mixture of corner, edge, and face-sharing TiSi7 pentagonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.56–2.72 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two equivalent Cr2+ and six Si+2.40- atoms. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Si bond distances ranging from 2.42–2.51 Å. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Cr–Si bond distances ranging from 2.37–2.70 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ti2+ and five Cr2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Ti2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Ti2+, six Cr2+, and three equivalent Si+2.40- atoms. There are one shorter (2.37 Å) and two longer (2.68 Å) Si–Si bond lengths.