Materials Data on Nb3SiNi8 by Materials Project

Abstract

Nb3Ni8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Ni, and three equivalent Si atoms. The Nb–Nb bond length is 2.94 Å. There are three shorter (2.73 Å) and nine longer (2.81 Å) Nb–Ni bond lengths. All Nb–Si bond lengths are 2.88 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.97 Å. There are a spread of Nb–Ni bond distances ranging from 2.75–2.82 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Nb, twelve Ni, and one Si atom. There are a spread of Nb–Ni bond distances ranging from 2.73–2.90 Å. The Nb–Si bond length is 2.88 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Nb, six Ni, and three equivalent Si atoms to form NiNb3Si3Ni6 cuboctahedra that share corners with twelve NiNb4Si2Ni6 cuboctahedra, edges with six equivalent NiNb3Si3Ni6 cuboctahedra, and faces with twenty NiNb6Ni6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.38 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.79 Å. In the second Ni site, Ni is bonded to six Nb and six Ni atoms to form NiNb6Ni6 cuboctahedra that share corners with twelve NiNb4Si2Ni6 cuboctahedra, edges with six equivalent NiNb6Ni6 cuboctahedra, and faces with twenty NiNb3Si3Ni6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.41 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four Nb, six Ni, and two equivalent Si atoms to form distorted NiNb4Si2Ni6 cuboctahedra that share corners with eighteen NiNb3Si3Ni6 cuboctahedra, edges with six NiNb5SiNi6 cuboctahedra, and faces with eighteen NiNb3Si3Ni6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.43 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.87 Å. In the fourth Ni site, Ni is bonded to five Nb, six Ni, and one Si atom to form NiNb5SiNi6 cuboctahedra that share corners with eighteen NiNb3Si3Ni6 cuboctahedra, edges with six NiNb5SiNi6 cuboctahedra, and faces with eighteen NiNb3Si3Ni6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.44 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.64 Å. Si is bonded in a 4-coordinate geometry to four Nb and twelve Ni atoms.