DOI: 10.17188/1677216
title: Materials Data on Fe3Si2Ni3 by Materials Project

description: Fe3Ni3Si2 is alpha La-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Fe, six Ni, and four equivalent Si atoms to form FeFe2Si4Ni6 cuboctahedra that share corners with twelve equivalent FeFe2Si4Ni6 cuboctahedra, edges with four equivalent FeFe4Si4Ni4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, edges with twelve NiFe4Si4Ni4 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six NiFe4Si4Ni4 cuboctahedra, and faces with eight FeFe2Si4Ni6 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. There are a spread of Fe–Ni bond distances ranging from 2.49–2.54 Å. All Fe–Si bond lengths are 2.51 Å. In the second Fe site, Fe is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Si atoms to form FeFe4Si4Ni4 cuboctahedra that share corners with four equivalent FeFe4Si4Ni4 cuboctahedra, corners with eight equivalent NiFe4Si4Ni4 cuboctahedra, edges with eight equivalent FeFe2Si4Ni6 cuboctahedra, edges with eight equivalent NiFe4Si4Ni4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six NiFe4Si4Ni4 cuboctahedra, and faces with eight FeFe2Si4Ni6 cuboctahedra. All Fe–Ni bond lengths are 2.51 Å. All Fe–Si bond lengths are 2.54 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Si atoms to form NiFe4Si4Ni4 cuboctahedra that share corners with four equivalent NiFe4Si4Ni4 cuboctahedra, corners with eight equivalent FeFe4Si4Ni4 cuboctahedra, edges with eight equivalent FeFe2Si4Ni6 cuboctahedra, edges with eight equivalent NiFe8Si4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six FeFe2Si4Ni6 cuboctahedra, and faces with eight NiFe4Si4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Si bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to eight Fe and four equivalent Si atoms to form NiFe8Si4 cuboctahedra that share corners with twelve NiFe8Si4 cuboctahedra, edges with eight equivalent FeFe2Si4Ni6 cuboctahedra, edges with eight equivalent NiFe4Si4Ni4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six NiFe8Si4 cuboctahedra, and faces with eight FeFe2Si4Ni6 cuboctahedra. All Ni–Si bond lengths are 2.48 Å. In the third Ni site, Ni is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Si atoms to form NiFe4Si4Ni4 cuboctahedra that share corners with twelve NiFe8Si4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, edges with sixteen FeFe2Si4Ni6 cuboctahedra, faces with four equivalent FeFe2Si4Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, and faces with ten NiFe4Si4Ni4 cuboctahedra. All Ni–Si bond lengths are 2.46 Å. Si is bonded to six Fe and six Ni atoms to form SiFe6Ni6 cuboctahedra that share corners with twelve equivalent SiFe6Ni6 cuboctahedra, edges with twelve FeFe2Si4Ni6 cuboctahedra, edges with twelve NiFe4Si4Ni4 cuboctahedra, faces with six FeFe2Si4Ni6 cuboctahedra, faces with six NiFe4Si4Ni4 cuboctahedra, and faces with six equivalent SiFe6Ni6 cuboctahedra.