DOI: 10.17188/1742352
title: Materials Data on ZrCrCo by Materials Project

description: ZrCrCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are a spread of Zr–Zr bond distances ranging from 2.91–3.08 Å. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are one shorter (3.04 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.96 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.91 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are two shorter (3.05 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are one shorter (2.91 Å) and two longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Co atoms. The Zr–Zr bond length is 3.04 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.96 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.91 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are two shorter (3.05 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Co atoms to form distorted CrZr6Cr4Co2 cuboctahedra that share corners with eight CrZr6Cr4Co2 cuboctahedra, corners with ten CoZr6Cr2Co4 cuboctahedra, edges with two equivalent CrZr6Cr4Co2 cuboctahedra, edges with four equivalent CoZr6Cr2Co4 cuboctahedra, faces with eight CoZr6Cr2Co4 cuboctahedra, and faces with ten CrZr6Cr4Co2 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.44–2.49 Å. There are one shorter (2.48 Å) and one longer (2.57 Å) Cr–Co bond lengths. In the second Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Co atoms to form distorted CrZr6Cr2Co4 cuboctahedra that share corners with four equivalent CrZr6Cr4Co2 cuboctahedra, corners with eight CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CrZr6Cr2Co4 cuboctahedra, faces with eight CrZr6Cr4Co2 cuboctahedra, and faces with twelve CoZr6Cr2Co4 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.44–2.51 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Zr, two equivalent Cr, and four equivalent Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with six CoZr6Cr2Co4 cuboctahedra, corners with twelve CrZr6Cr4Co2 cuboctahedra, edges with six CoZr6Cr2Co4 cuboctahedra, faces with eight equivalent CoZr6Cr2Co4 cuboctahedra, and faces with ten CrZr6Cr4Co2 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six Zr, two equivalent Cr, and four Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with eight CoZr6Cr2Co4 cuboctahedra, corners with ten CrZr6Cr4Co2 cuboctahedra, edges with two equivalent CoZr6Cr2Co4 cuboctahedra, edges with four equivalent CrZr6Cr4Co2 cuboctahedra, faces with eight CrZr6Cr4Co2 cuboctahedra, and faces with ten CoZr6Cr2Co4 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.49 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six Zr and six Cr atoms to form CoZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Cr2Co4 cuboctahedra, corners with fourteen CoZr6Cr2Co4 cuboctahedra, edges with six CoZr6Cr2Co4 cuboctahedra, faces with four equivalent CoZr6Cr2Co4 cuboctahedra, and faces with fourteen CrZr6Cr4Co2 cuboctahedra.