Materials Data on Re2Si8MoW by Materials Project

Abstract

WMoRe2Si8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. W4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of W–Si bond distances ranging from 2.58–2.65 Å. Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.58–2.64 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Re–Si bond distances ranging from 2.59–2.65 Å. In the second Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Re–Si bond distances ranging from 2.59–2.66 Å. There are eight inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one W4+, four equivalent Mo6+, and five Si2- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent W4+, one Re3+, and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.63 Å) Si–Si bond lengths. In the third Si2- site, Si2- is bonded in a distorted q6 geometry to five Re3+ and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.66 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Mo6+, four equivalent Re3+, and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.66 Å) Si–Si bond lengths. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent W4+, one Mo6+, and five Si2- atoms. In the sixth Si2- site, Si2- is bonded in a 1-coordinate geometry to one W4+, four equivalent Re3+, and five Si2- atoms. In the seventh Si2- site, Si2- is bonded in a distorted q6 geometry to five Re3+ and five Si2- atoms. In the eighth Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent Mo6+, one Re3+, and five Si2- atoms.