DOI: 10.17188/1717581
title: Materials Data on ZrVCo by Materials Project

description: ZrVCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Co atoms. There are a spread of Zr–Zr bond distances ranging from 2.87–3.13 Å. There are a spread of Zr–V bond distances ranging from 2.96–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.92–3.00 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Co atoms. The Zr–Zr bond length is 3.17 Å. There are a spread of Zr–V bond distances ranging from 2.97–3.04 Å. There are a spread of Zr–Co bond distances ranging from 2.83–3.01 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Co atoms. There are one shorter (3.10 Å) and two longer (3.13 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 2.97–3.04 Å. There are a spread of Zr–Co bond distances ranging from 2.83–3.01 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Co atoms. Both Zr–Zr bond lengths are 3.13 Å. There are a spread of Zr–V bond distances ranging from 2.96–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.92–3.00 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Co atoms. The Zr–Zr bond length is 3.17 Å. There are a spread of Zr–V bond distances ranging from 2.97–3.04 Å. There are a spread of Zr–Co bond distances ranging from 2.83–3.01 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Co atoms. The Zr–Zr bond length is 3.10 Å. There are a spread of Zr–V bond distances ranging from 2.97–3.04 Å. There are a spread of Zr–Co bond distances ranging from 2.83–3.01 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Co atoms. The Zr–Zr bond length is 2.87 Å. There are a spread of Zr–V bond distances ranging from 2.96–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.92–3.00 Å. There are two inequivalent V sites. In the first V site, V is bonded to six Zr, four V, and two equivalent Co atoms to form distorted VZr6V4Co2 cuboctahedra that share corners with eight VZr6V4Co2 cuboctahedra, corners with ten CoZr6V2Co4 cuboctahedra, edges with two equivalent VZr6V4Co2 cuboctahedra, edges with four equivalent CoZr6V2Co4 cuboctahedra, faces with eight CoZr6V2Co4 cuboctahedra, and faces with ten VZr6V4Co2 cuboctahedra. There are a spread of V–V bond distances ranging from 2.54–2.61 Å. There are one shorter (2.51 Å) and one longer (2.60 Å) V–Co bond lengths. In the second V site, V is bonded to six Zr, two equivalent V, and four Co atoms to form distorted VZr6V2Co4 cuboctahedra that share corners with four equivalent VZr6V4Co2 cuboctahedra, corners with eight CoZr6V2Co4 cuboctahedra, edges with six equivalent VZr6V2Co4 cuboctahedra, faces with eight VZr6V4Co2 cuboctahedra, and faces with twelve CoZr6V2Co4 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.43–2.56 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Zr, two equivalent V, and four equivalent Co atoms to form distorted CoZr6V2Co4 cuboctahedra that share corners with six CoZr6V2Co4 cuboctahedra, corners with twelve VZr6V4Co2 cuboctahedra, edges with six CoZr6V2Co4 cuboctahedra, faces with eight equivalent CoZr6V2Co4 cuboctahedra, and faces with ten VZr6V4Co2 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.62 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six Zr, two equivalent V, and four Co atoms to form distorted CoZr6V2Co4 cuboctahedra that share corners with eight CoZr6V2Co4 cuboctahedra, corners with ten VZr6V4Co2 cuboctahedra, edges with two equivalent CoZr6V2Co4 cuboctahedra, edges with four equivalent VZr6V4Co2 cuboctahedra, faces with eight VZr6V4Co2 cuboctahedra, and faces with ten CoZr6V2Co4 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.59 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six Zr and six V atoms to form CoZr6V6 cuboctahedra that share corners with four equivalent VZr6V2Co4 cuboctahedra, corners with fourteen CoZr6V2Co4 cuboctahedra, edges with six CoZr6V2Co4 cuboctahedra, faces with four equivalent CoZr6V2Co4 cuboctahedra, and faces with fourteen VZr6V4Co2 cuboctahedra.