Materials Data on Fe3SiNi by Materials Project

Abstract

Fe3NiSi is beta-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. There are two shorter (2.54 Å) and four longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. There are two shorter (2.54 Å) and four longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. There are two shorter (2.54 Å) and four longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. There are one shorter (2.54 Å) and two longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. Both Fe–Fe bond lengths are 2.58 Å. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. Ni is bonded to nine Fe and three equivalent Si atoms to form NiFe9Si3 cuboctahedra that share corners with six equivalent NiFe9Si3 cuboctahedra, corners with nine equivalent SiFe9Ni3 cuboctahedra, faces with four equivalent SiFe9Ni3 cuboctahedra, and faces with six equivalent NiFe9Si3 cuboctahedra. All Ni–Si bond lengths are 2.28 Å. Si is bonded to nine Fe and three equivalent Ni atoms to form SiFe9Ni3 cuboctahedra that share corners with six equivalent SiFe9Ni3 cuboctahedra, corners with nine equivalent NiFe9Si3 cuboctahedra, faces with four equivalent NiFe9Si3 cuboctahedra, and faces with six equivalent SiFe9Ni3 cuboctahedra.