Materials Data on Zr2CrFe3 by Materials Project

Abstract

Zr2CrFe3 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, four equivalent Cr, and eight Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are two shorter (2.93 Å) and two longer (2.96 Å) Zr–Cr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.89–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, two equivalent Cr, and ten Fe atoms. The Zr–Zr bond length is 3.06 Å. Both Zr–Cr bond lengths are 2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.96 Å. Cr is bonded to six Zr, two equivalent Cr, and four Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Cr2Fe4 cuboctahedra, corners with fourteen FeZr6Fe6 cuboctahedra, edges with two equivalent CrZr6Cr2Fe4 cuboctahedra, edges with four equivalent FeZr6Fe6 cuboctahedra, faces with four equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Cr4Fe2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.46–2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four equivalent Cr, and two equivalent Fe atoms to form FeZr6Cr4Fe2 cuboctahedra that share corners with eighteen FeZr6Cr4Fe2 cuboctahedra, edges with six FeZr6Cr4Fe2 cuboctahedra, faces with eight equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with ten FeZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent CrZr6Cr2Fe4 cuboctahedra, corners with twelve FeZr6Cr4Fe2 cuboctahedra, edges with two equivalent FeZr6Fe6 cuboctahedra, edges with four equivalent CrZr6Cr2Fe4 cuboctahedra, faces with two equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with sixteen FeZr6Cr4Fe2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.52 Å. In the third Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eight equivalent CrZr6Cr2Fe4 cuboctahedra, corners with ten FeZr6Cr4Fe2 cuboctahedra, edges with six FeZr6Cr4Fe2 cuboctahedra, faces with four equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. In the fourth Fe site, Fe is bonded to six Zr, two equivalent Cr, and four Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Cr2Fe4 cuboctahedra, corners with eight FeZr6Cr4Fe2 cuboctahedra, edges with six equivalent FeZr6Cr2Fe4 cuboctahedra, faces with six equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Cr4Fe2 cuboctahedra.