DOI: 10.17188/1681556
title: Materials Data on TiVFe by Materials Project

description: VTiFe is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Ti, six V, and two equivalent Fe atoms to form distorted TiTi4V6Fe2 cuboctahedra that share corners with six TiTi4V6Fe2 cuboctahedra, corners with eight equivalent FeTi2V6Fe4 cuboctahedra, edges with six TiTi4V6Fe2 cuboctahedra, faces with four equivalent FeTi2V6Fe4 cuboctahedra, and faces with eight equivalent TiTi4V6Fe2 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.52 Å) Ti–Ti bond lengths. There are two shorter (2.86 Å) and four longer (2.93 Å) Ti–V bond lengths. Both Ti–Fe bond lengths are 2.37 Å. In the second Ti site, Ti is bonded to four Ti, six V, and two equivalent Fe atoms to form distorted TiTi4V6Fe2 cuboctahedra that share corners with six equivalent FeTi2V6Fe4 cuboctahedra, corners with eight TiTi4V6Fe2 cuboctahedra, edges with two equivalent TiTi4V6Fe2 cuboctahedra, edges with four equivalent FeTi2V6Fe4 cuboctahedra, faces with two equivalent FeTi2V6Fe4 cuboctahedra, and faces with ten TiTi4V6Fe2 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.50 Å) Ti–Ti bond lengths. There are a spread of Ti–V bond distances ranging from 2.83–2.97 Å. Both Ti–Fe bond lengths are 2.44 Å. In the third Ti site, Ti is bonded to six V and six Fe atoms to form distorted TiV6Fe6 cuboctahedra that share corners with fourteen TiTi4V6Fe2 cuboctahedra, edges with six TiTi4V6Fe2 cuboctahedra, faces with four equivalent TiTi4V6Fe2 cuboctahedra, and faces with eight equivalent FeTi2V6Fe4 cuboctahedra. There are two shorter (2.72 Å) and four longer (2.82 Å) Ti–V bond lengths. There are a spread of Ti–Fe bond distances ranging from 2.38–2.55 Å. There are six inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to seven Ti, four V, and five Fe atoms. There are a spread of V–V bond distances ranging from 2.93–3.10 Å. There are a spread of V–Fe bond distances ranging from 2.61–3.05 Å. In the second V site, V is bonded in a 11-coordinate geometry to five Ti, four V, and seven Fe atoms. There are one shorter (2.67 Å) and one longer (2.93 Å) V–V bond lengths. There are a spread of V–Fe bond distances ranging from 2.80–2.95 Å. In the third V site, V is bonded in a 11-coordinate geometry to five Ti, four V, and seven Fe atoms. There are one shorter (2.93 Å) and two longer (3.06 Å) V–V bond lengths. There are a spread of V–Fe bond distances ranging from 2.80–2.95 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to seven Ti, four V, and five Fe atoms. The V–V bond length is 2.93 Å. There are a spread of V–Fe bond distances ranging from 2.61–3.05 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to seven Ti, four V, and five Fe atoms. There are one shorter (2.72 Å) and two longer (2.93 Å) V–Ti bond lengths. The V–V bond length is 3.10 Å. There are a spread of V–Fe bond distances ranging from 2.61–3.05 Å. In the sixth V site, V is bonded in a 11-coordinate geometry to five Ti, four V, and seven Fe atoms. There are a spread of V–Ti bond distances ranging from 2.82–2.86 Å. The V–V bond length is 2.67 Å. There are a spread of V–Fe bond distances ranging from 2.80–2.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ti, six V, and four Fe atoms to form distorted FeTi2V6Fe4 cuboctahedra that share corners with four equivalent FeTi2V6Fe4 cuboctahedra, corners with ten TiTi4V6Fe2 cuboctahedra, edges with two equivalent FeTi2V6Fe4 cuboctahedra, edges with four equivalent TiTi4V6Fe2 cuboctahedra, faces with four equivalent FeTi2V6Fe4 cuboctahedra, and faces with eight TiTi4V6Fe2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.54 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to four Ti, six V, and two equivalent Fe atoms.