Materials Data on TiCrSi4 by Materials Project

Abstract

TiCrSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.54–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.53–2.70 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.70 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.69 Å. In the second Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.52–2.69 Å. In the third Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.48–2.69 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.73 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ti4+, three equivalent Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.68 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.75 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.75 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.73 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.76 Å.