DOI: 10.17188/1707099
title: Materials Data on Zr3(V2Fe)2 by Materials Project

description: Zr3(V2Fe)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight V, and four Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.12–3.18 Å. There are a spread of Zr–V bond distances ranging from 2.94–3.07 Å. There are a spread of Zr–Fe bond distances ranging from 2.98–3.05 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 3.03 Å. There are a spread of Zr–V bond distances ranging from 2.97–3.06 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–3.06 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, nine V, and three equivalent Fe atoms. There are two shorter (3.13 Å) and one longer (3.16 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 2.94–3.05 Å. There are one shorter (3.00 Å) and two longer (3.04 Å) Zr–Fe bond lengths. There are five inequivalent V sites. In the first V site, V is bonded to six Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with five FeZr6V4Fe2 cuboctahedra, corners with thirteen VZr6V4Fe2 cuboctahedra, edges with two equivalent FeZr6V4Fe2 cuboctahedra, edges with four equivalent VZr6V4Fe2 cuboctahedra, faces with six FeZr6V4Fe2 cuboctahedra, and faces with twelve VZr6V3Fe3 cuboctahedra. There are a spread of V–V bond distances ranging from 2.57–2.62 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) V–Fe bond lengths. In the second V site, V is bonded to six Zr, three V, and three Fe atoms to form distorted VZr6V3Fe3 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V3Fe3 cuboctahedra, faces with nine VZr6V4Fe2 cuboctahedra, and faces with nine FeZr6V4Fe2 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.61 Å) V–V bond lengths. There are a spread of V–Fe bond distances ranging from 2.49–2.56 Å. In the third V site, V is bonded to six equivalent Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V4Fe2 cuboctahedra, faces with six equivalent FeZr6V6 cuboctahedra, and faces with twelve VZr6V4Fe2 cuboctahedra. Both V–V bond lengths are 2.59 Å. Both V–Fe bond lengths are 2.54 Å. In the fourth V site, V is bonded to six Zr, two equivalent V, and four Fe atoms to form VZr6V2Fe4 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen VZr6V4Fe2 cuboctahedra, edges with six VZr6V2Fe4 cuboctahedra, faces with eight VZr6V4Fe2 cuboctahedra, and faces with ten FeZr6V4Fe2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.58 Å) V–Fe bond lengths. In the fifth V site, V is bonded to six Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six VZr6V2Fe4 cuboctahedra, faces with seven FeZr6V4Fe2 cuboctahedra, and faces with eleven VZr6V4Fe2 cuboctahedra. Both V–Fe bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four V, and two equivalent Fe atoms to form FeZr6V4Fe2 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six FeZr6V4Fe2 cuboctahedra, faces with four equivalent FeZr6V4Fe2 cuboctahedra, and faces with fourteen VZr6V4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.58 Å. In the second Fe site, Fe is bonded to six Zr and six V atoms to form FeZr6V6 cuboctahedra that share corners with eight FeZr6V4Fe2 cuboctahedra, corners with ten VZr6V4Fe2 cuboctahedra, edges with six FeZr6V4Fe2 cuboctahedra, a faceface with one FeZr6V4Fe2 cuboctahedra, and faces with seventeen VZr6V4Fe2 cuboctahedra. In the third Fe site, Fe is bonded to six Zr, four V, and two equivalent Fe atoms to form FeZr6V4Fe2 cuboctahedra that share corners with eight FeZr6V6 cuboctahedra, corners with ten VZr6V4Fe2 cuboctahedra, edges with two equivalent FeZr6V4Fe2 cuboctahedra, edges with four equivalent VZr6V4Fe2 cuboctahedra, faces with six FeZr6V4Fe2 cuboctahedra, and faces with twelve VZr6V3Fe3 cuboctahedra.