Materials Data on VCrCo by Materials Project

Abstract

CrCoV is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to four V, five Cr, and seven Co atoms. There are a spread of V–V bond distances ranging from 2.81–2.87 Å. There are a spread of V–Cr bond distances ranging from 2.74–2.78 Å. There are a spread of V–Co bond distances ranging from 2.66–2.77 Å. In the second V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. There are two shorter (2.87 Å) and one longer (2.95 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the third V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. There are one shorter (2.81 Å) and two longer (2.87 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the fourth V site, V is bonded in a 7-coordinate geometry to four V, five Cr, and seven Co atoms. There are one shorter (2.81 Å) and one longer (2.85 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.74–2.78 Å. There are a spread of V–Co bond distances ranging from 2.66–2.77 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. The V–V bond length is 2.95 Å. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. There are one shorter (2.81 Å) and two longer (2.87 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the seventh V site, V is bonded in a 7-coordinate geometry to four V, five Cr, and seven Co atoms. There are a spread of V–Cr bond distances ranging from 2.74–2.78 Å. There are a spread of V–Co bond distances ranging from 2.66–2.77 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six V and six Co atoms. There are a spread of Cr–Co bond distances ranging from 2.22–2.40 Å. In the second Cr site, Cr is bonded to six V, four Cr, and two equivalent Co atoms to form distorted CrV6Cr4Co2 cuboctahedra that share corners with four equivalent CrV6Cr4Co2 cuboctahedra, corners with ten CoV6Cr4Co2 cuboctahedra, edges with two equivalent CrV6Cr4Co2 cuboctahedra, edges with four equivalent CoV6Cr2Co4 cuboctahedra, faces with eight CrV6Cr4Co2 cuboctahedra, and faces with eight CoV6Cr4Co2 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.23–2.40 Å. Both Cr–Co bond lengths are 2.42 Å. In the third Cr site, Cr is bonded to six V, four equivalent Cr, and two equivalent Co atoms to form distorted CrV6Cr4Co2 cuboctahedra that share corners with four equivalent CrV6Cr4Co2 cuboctahedra, corners with twelve CoV6Cr4Co2 cuboctahedra, edges with two equivalent CrV6Cr4Co2 cuboctahedra, faces with eight equivalent CrV6Cr4Co2 cuboctahedra, and faces with ten CoV6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.41 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six V, four Cr, and two equivalent Co atoms to form CoV6Cr4Co2 cuboctahedra that share corners with four equivalent CoV6Cr2Co4 cuboctahedra, corners with six CrV6Cr4Co2 cuboctahedra, edges with six equivalent CoV6Cr4Co2 cuboctahedra, faces with eight CoV6Cr4Co2 cuboctahedra, and faces with nine CrV6Cr4Co2 cuboctahedra. Both Co–Co bond lengths are 2.35 Å. In the second Co site, Co is bonded to six V, two equivalent Cr, and four Co atoms to form distorted CoV6Cr2Co4 cuboctahedra that share corners with eight CoV6Cr4Co2 cuboctahedra, corners with ten CrV6Cr4Co2 cuboctahedra, edges with two equivalent CoV6Cr2Co4 cuboctahedra, edges with four equivalent CrV6Cr4Co2 cuboctahedra, faces with four CrV6Cr4Co2 cuboctahedra, and faces with ten CoV6Cr4Co2 cuboctahedra. There are one shorter (2.30 Å) and one longer (2.38 Å) Co–Co bond lengths.