Materials Data on FeSiW by Materials Project

Abstract

WFeSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of W–Si bond distances ranging from 2.71–2.84 Å. In the second W2+ site, W2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of W–Si bond distances ranging from 2.67–2.86 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four equivalent Fe2+ and two equivalent Si4- atoms. There are two shorter (2.28 Å) and two longer (2.45 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.33 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four Fe2+ and two equivalent Si4- atoms. There are one shorter (2.36 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.30 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.38 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six W2+, two equivalent Fe2+, and four Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SiFe2Si4W6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.37–2.56 Å. In the second Si4- site, Si4- is bonded to six W2+, four Fe2+, and two equivalent Si4- atoms to form distorted SiFe4Si2W6 cuboctahedra that share corners with four equivalent SiFe2Si4W6 cuboctahedra, edges with six equivalent SiFe4Si2W6 cuboctahedra, and faces with eight SiFe2Si4W6 cuboctahedra.