Materials Data on TiMnSi4 by Materials Project

Abstract

TiMnSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.54–2.68 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.52–2.66 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.53–2.67 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mn–Si bond distances ranging from 2.42–2.66 Å. In the second Mn4+ site, Mn4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mn–Si bond distances ranging from 2.50–2.68 Å. In the third Mn4+ site, Mn4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mn–Si bond distances ranging from 2.41–2.65 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.70 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ti4+, three equivalent Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.68 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.70 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.72 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.60–2.66 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.74 Å.