DOI: 10.17188/1711522
title: Materials Data on ZrVFe by Materials Project

description: ZrVFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Fe atoms. There are a spread of Zr–Zr bond distances ranging from 2.96–3.13 Å. There are a spread of Zr–V bond distances ranging from 2.97–3.00 Å. There are a spread of Zr–Fe bond distances ranging from 2.95–3.01 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Fe atoms. The Zr–Zr bond length is 3.16 Å. There are a spread of Zr–V bond distances ranging from 2.99–3.02 Å. There are a spread of Zr–Fe bond distances ranging from 2.88–3.01 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Fe atoms. There are one shorter (3.12 Å) and two longer (3.13 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 2.99–3.02 Å. There are a spread of Zr–Fe bond distances ranging from 2.88–3.01 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Fe atoms. The Zr–Zr bond length is 3.16 Å. There are a spread of Zr–V bond distances ranging from 2.99–3.02 Å. There are a spread of Zr–Fe bond distances ranging from 2.88–3.01 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Fe atoms. There are one shorter (3.12 Å) and two longer (3.13 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 2.99–3.02 Å. There are a spread of Zr–Fe bond distances ranging from 2.88–3.01 Å. There are two inequivalent V sites. In the first V site, V is bonded to six Zr, four V, and two equivalent Fe atoms to form distorted VZr6V4Fe2 cuboctahedra that share corners with eight VZr6V4Fe2 cuboctahedra, corners with ten FeZr6V2Fe4 cuboctahedra, edges with two equivalent VZr6V4Fe2 cuboctahedra, edges with four equivalent FeZr6V2Fe4 cuboctahedra, faces with eight FeZr6V2Fe4 cuboctahedra, and faces with ten VZr6V4Fe2 cuboctahedra. There are a spread of V–V bond distances ranging from 2.55–2.66 Å. There are one shorter (2.55 Å) and one longer (2.56 Å) V–Fe bond lengths. In the second V site, V is bonded to six Zr, two equivalent V, and four Fe atoms to form distorted VZr6V2Fe4 cuboctahedra that share corners with four equivalent VZr6V4Fe2 cuboctahedra, corners with eight FeZr6V2Fe4 cuboctahedra, edges with six equivalent VZr6V2Fe4 cuboctahedra, faces with eight VZr6V4Fe2 cuboctahedra, and faces with twelve FeZr6V2Fe4 cuboctahedra. There are a spread of V–Fe bond distances ranging from 2.43–2.62 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, two equivalent V, and four equivalent Fe atoms to form distorted FeZr6V2Fe4 cuboctahedra that share corners with six FeZr6V2Fe4 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six FeZr6V2Fe4 cuboctahedra, faces with eight equivalent FeZr6V2Fe4 cuboctahedra, and faces with ten VZr6V4Fe2 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Zr, two equivalent V, and four Fe atoms to form distorted FeZr6V2Fe4 cuboctahedra that share corners with eight FeZr6V2Fe4 cuboctahedra, corners with ten VZr6V4Fe2 cuboctahedra, edges with two equivalent FeZr6V2Fe4 cuboctahedra, edges with four equivalent VZr6V4Fe2 cuboctahedra, faces with eight VZr6V4Fe2 cuboctahedra, and faces with ten FeZr6V2Fe4 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Zr and six V atoms to form FeZr6V6 cuboctahedra that share corners with four equivalent VZr6V2Fe4 cuboctahedra, corners with fourteen FeZr6V2Fe4 cuboctahedra, edges with six FeZr6V2Fe4 cuboctahedra, faces with four equivalent FeZr6V2Fe4 cuboctahedra, and faces with fourteen VZr6V4Fe2 cuboctahedra.