Materials Data on Cr3Co2 by Materials Project

Abstract

Cr3Co2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to eight Cr and seven Co atoms. There are a spread of Cr–Cr bond distances ranging from 2.39–2.89 Å. There are a spread of Cr–Co bond distances ranging from 2.57–2.84 Å. In the second Cr site, Cr is bonded in a 11-coordinate geometry to seven Cr and eight Co atoms. There are a spread of Cr–Cr bond distances ranging from 2.37–2.81 Å. There are a spread of Cr–Co bond distances ranging from 2.56–2.84 Å. In the third Cr site, Cr is bonded in a 7-coordinate geometry to six Cr and five Co atoms. There are a spread of Cr–Cr bond distances ranging from 2.29–2.81 Å. There are a spread of Cr–Co bond distances ranging from 2.41–2.67 Å. In the fourth Cr site, Cr is bonded in a 4-coordinate geometry to nine Cr and five Co atoms. There are a spread of Cr–Cr bond distances ranging from 2.33–2.74 Å. There are a spread of Cr–Co bond distances ranging from 2.42–2.70 Å. In the fifth Cr site, Cr is bonded in a 7-coordinate geometry to seven Cr and five Co atoms. Both Cr–Cr bond lengths are 2.25 Å. There are a spread of Cr–Co bond distances ranging from 2.49–2.53 Å. In the sixth Cr site, Cr is bonded in a 2-coordinate geometry to five Cr and seven Co atoms. There are a spread of Cr–Co bond distances ranging from 2.24–2.51 Å. In the seventh Cr site, Cr is bonded in a 7-coordinate geometry to seven Cr and five Co atoms. There are a spread of Cr–Co bond distances ranging from 2.48–2.53 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to nine Cr and three Co atoms to form a mixture of distorted edge, face, and corner-sharing CoCr9Co3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.51 Å. In the second Co site, Co is bonded to nine Cr and three Co atoms to form a mixture of distorted edge, face, and corner-sharing CoCr9Co3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.34–2.48 Å. In the third Co site, Co is bonded to six Cr and six Co atoms to form distorted CoCr6Co6 cuboctahedra that share corners with sixteen CoCr9Co3 cuboctahedra, edges with two equivalent CoCr6Co6 cuboctahedra, and faces with four equivalent CoCr9Co3 cuboctahedra. Both Co–Co bond lengths are 2.55 Å. In the fourth Co site, Co is bonded to eight Cr and four equivalent Co atoms to form CoCr8Co4 cuboctahedra that share corners with sixteen CoCr9Co3 cuboctahedra, edges with two equivalent CoCr8Co4 cuboctahedra, and faces with four equivalent CoCr9Co3 cuboctahedra. In the fifth Co site, Co is bonded in a distorted linear geometry to nine Cr and five Co atoms.