Materials Data on SiNiW by Materials Project

Abstract

NiWSi 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 2.70–2.85 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 2.68–2.79 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ni–Si bond lengths are 2.26 Å. In the second Ni2+ site, Ni2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ni–Si bond lengths are 2.25 Å. In the third Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.37 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six W2+, two equivalent Ni2+, and four Si4- atoms to form a mixture of edge, corner, and face-sharing SiSi4Ni2W6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.37–2.54 Å. In the second Si4- site, Si4- is bonded to six W2+, four Ni2+, and two equivalent Si4- atoms to form distorted SiSi2Ni4W6 cuboctahedra that share corners with four equivalent SiSi4Ni2W6 cuboctahedra, edges with six equivalent SiSi2Ni4W6 cuboctahedra, and faces with eight SiSi4Ni2W6 cuboctahedra.