Materials Data on TiNbFe4 by Materials Project

Abstract

TiNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti, one Nb, and twelve Fe atoms. All Ti–Ti bond lengths are 2.90 Å. The Ti–Nb bond length is 2.89 Å. There are three shorter (2.76 Å) and nine longer (2.78 Å) Ti–Fe bond lengths. Nb is bonded in a 12-coordinate geometry to one Ti, three equivalent Nb, and twelve Fe atoms. All Nb–Nb bond lengths are 2.95 Å. There are a spread of Nb–Fe bond distances ranging from 2.76–2.87 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeTi3Nb3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeTi3Nb3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ti, three equivalent Nb, and six Fe atoms to form FeTi3Nb3Fe6 cuboctahedra that share corners with eighteen FeNb6Fe6 cuboctahedra, edges with six equivalent FeTi3Nb3Fe6 cuboctahedra, and faces with eighteen FeNb6Fe6 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.42 Å) Fe–Fe bond lengths.