Materials Data on CoSiW by Materials Project

Abstract

CoWSi 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 2.69–2.84 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 2.70–2.81 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four equivalent Co2+ and two equivalent Si4- atoms. There are two shorter (2.28 Å) and two longer (2.44 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.27 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to three Co2+ and two equivalent Si4- atoms. The Co–Co bond length is 2.32 Å. Both Co–Si bond lengths are 2.26 Å. In the third Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.32–2.38 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six W2+, two equivalent Co2+, and four Si4- atoms to form a mixture of edge, corner, and face-sharing SiCo2Si4W6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.54 Å. In the second Si4- site, Si4- is bonded to six W2+, four Co2+, and two equivalent Si4- atoms to form distorted SiCo4Si2W6 cuboctahedra that share corners with four equivalent SiCo2Si4W6 cuboctahedra, edges with six equivalent SiCo4Si2W6 cuboctahedra, and faces with eight SiCo2Si4W6 cuboctahedra.