Materials Data on VCrSi4 by Materials Project

Abstract

VCrSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.49–2.63 Å. In the second V5+ site, V5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.48–2.61 Å. In the third V5+ site, V5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.49–2.62 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.62 Å. In the second Cr3+ site, Cr3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.62 Å. In the third Cr3+ site, Cr3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.46–2.61 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one V5+, four Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.63 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two V5+, three equivalent Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.63 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one V5+, four Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.62 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four V5+, one Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.64 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent V5+, two Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.62 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four V5+, one Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.65 Å.