Materials Data on NbVSi4 by Materials Project

Abstract

NbVSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–Si bond distances ranging from 2.62–2.76 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–Si bond distances ranging from 2.59–2.74 Å. In the third Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–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 2.51–2.77 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 Nb5+, 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 Nb5+, 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 Nb5+, one V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.81 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Nb5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.83 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to two Nb5+, three equivalent V3+, and five Si2- atoms. There are one shorter (2.58 Å) and two longer (2.79 Å) Si–Si bond lengths. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Nb5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.64–2.81 Å.