Materials Data on TaVSi4 by Materials Project

Abstract

TaVSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.62–2.76 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.73 Å. In the third Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.60–2.76 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.51–2.76 Å. In the second V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.54–2.80 Å. In the third V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.51–2.77 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.82 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ta5+, two V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.76 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.81 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.84 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ta5+, three equivalent V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.79 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.81 Å.