Materials Data on Ti(CrSi3)2 by Materials Project

Abstract

Ti(CrSi3)2 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Ti4+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Ti–Si bond distances ranging from 2.53–2.66 Å. Cr2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Cr–Si bond distances ranging from 2.46–2.66 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two equivalent Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.68 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to one Ti4+, four equivalent Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.71 Å.