Materials Data on NbSi4Mo by Materials Project
NbMoSi4 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 2.60–2.79 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 2.60–2.77 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 2.60–2.78 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 2.58–2.79 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 Nb5+, 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 Nb5+, 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 Nb5+, 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 Nb5+, 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 Nb5+, two Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.79 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Nb5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.82 Å.