Materials Data on SiNi3W2 by Materials Project

Abstract

W2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to four W, ten Ni, and two equivalent Si atoms. There are a spread of W–W bond distances ranging from 2.78–2.92 Å. There are a spread of W–Ni bond distances ranging from 2.71–2.83 Å. Both W–Si bond lengths are 2.76 Å. In the second W site, W is bonded in a 12-coordinate geometry to three equivalent W, eight Ni, and four equivalent Si atoms. There are a spread of W–Ni bond distances ranging from 2.70–2.79 Å. There are two shorter (2.74 Å) and two longer (2.80 Å) W–Si bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six W, two equivalent Ni, and four equivalent Si atoms to form NiSi4Ni2W6 cuboctahedra that share corners with eighteen NiSi4Ni2W6 cuboctahedra, edges with six NiSi4Ni2W6 cuboctahedra, faces with eight equivalent SiSi2Ni4W6 cuboctahedra, and faces with ten NiNi6W6 cuboctahedra. Both Ni–Ni bond lengths are 2.38 Å. There are two shorter (2.25 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded to six W and six Ni atoms to form NiNi6W6 cuboctahedra that share corners with six equivalent SiSi2Ni4W6 cuboctahedra, corners with twelve NiSi4Ni2W6 cuboctahedra, edges with two equivalent NiNi6W6 cuboctahedra, edges with four equivalent SiSi2Ni4W6 cuboctahedra, faces with two equivalent SiSi2Ni4W6 cuboctahedra, and faces with sixteen NiSi4Ni2W6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.32–2.43 Å. In the third Ni site, Ni is bonded to six W and six Ni atoms to form NiNi6W6 cuboctahedra that share corners with eight equivalent SiSi2Ni4W6 cuboctahedra, corners with ten NiSi4Ni2W6 cuboctahedra, edges with six NiSi4Ni2W6 cuboctahedra, faces with four equivalent SiSi2Ni4W6 cuboctahedra, and faces with fourteen NiNi6W6 cuboctahedra. Both Ni–Ni bond lengths are 2.37 Å. In the fourth Ni site, Ni is bonded to six W, four Ni, and two equivalent Si atoms to form NiSi2Ni4W6 cuboctahedra that share corners with four equivalent SiSi2Ni4W6 cuboctahedra, corners with eight NiSi4Ni2W6 cuboctahedra, edges with six equivalent NiSi2Ni4W6 cuboctahedra, faces with six equivalent SiSi2Ni4W6 cuboctahedra, and faces with fourteen NiSi4Ni2W6 cuboctahedra. Both Ni–Si bond lengths are 2.28 Å. Si is bonded to six W, four Ni, and two equivalent Si atoms to form SiSi2Ni4W6 cuboctahedra that share corners with four equivalent SiSi2Ni4W6 cuboctahedra, corners with fourteen NiNi6W6 cuboctahedra, edges with two equivalent SiSi2Ni4W6 cuboctahedra, edges with four equivalent NiNi6W6 cuboctahedra, faces with four equivalent SiSi2Ni4W6 cuboctahedra, and faces with fourteen NiSi4Ni2W6 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.42 Å) Si–Si bond lengths.