Materials Data on Nb3Fe8Si by Materials Project

Abstract

Nb3Fe8Si is Hexagonal Laves-derived structured and 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 9-coordinate geometry to one Nb, twelve Fe, and three equivalent Si atoms. The Nb–Nb bond length is 2.93 Å. There are a spread of Nb–Fe bond distances ranging from 2.74–2.82 Å. 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 Fe atoms. All Nb–Nb bond lengths are 3.01 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.83 Å. In the third Nb site, Nb is bonded in a 10-coordinate geometry to three equivalent Nb, twelve Fe, and one Si atom. There are a spread of Nb–Fe bond distances ranging from 2.72–2.95 Å. The Nb–Si bond length is 2.83 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Si atoms to form FeNb3Fe6Si3 cuboctahedra that share corners with twelve FeNb4Fe6Si2 cuboctahedra, edges with six equivalent FeNb3Fe6Si3 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.39 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.79 Å. In the second Fe site, Fe is bonded to six Nb and six Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve FeNb4Fe6Si2 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeNb3Fe6Si3 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Nb, six Fe, and two equivalent Si atoms to form FeNb4Fe6Si2 cuboctahedra that share corners with eighteen FeNb3Fe6Si3 cuboctahedra, edges with six FeNb5Fe6Si cuboctahedra, and faces with eighteen FeNb3Fe6Si3 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.42 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.85 Å. In the fourth Fe site, Fe is bonded to five Nb, six Fe, and one Si atom to form FeNb5Fe6Si cuboctahedra that share corners with eighteen FeNb3Fe6Si3 cuboctahedra, edges with six FeNb5Fe6Si cuboctahedra, and faces with eighteen FeNb3Fe6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.69 Å. Si is bonded in a 1-coordinate geometry to four Nb and twelve Fe atoms.