Materials Data on TaSi4Mo by Materials Project

Abstract

TaMoSi4 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 2.60–2.78 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 2.59–2.76 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 2.61–2.78 Å. There are three inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.78 Å. In the second Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.80 Å. In the third Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.56–2.77 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.81 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ta5+, three equivalent Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.79 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.80 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.81 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ta5+, two Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.78 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.83 Å.