DOI: 10.17188/1717922
title: Materials Data on ZrGa6Fe5Co by Materials Project

description: ZrFe5CoGa6 is beta Uranium-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to seven Fe, one Co, and twelve Ga atoms. There are a spread of Zr–Fe bond distances ranging from 3.03–3.20 Å. The Zr–Co bond length is 3.17 Å. There are a spread of Zr–Ga bond distances ranging from 3.04–3.30 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Zr, six Fe, one Co, and six Ga atoms. There are two shorter (2.78 Å) and four longer (3.02 Å) Fe–Fe bond lengths. The Fe–Co bond length is 2.36 Å. There are four shorter (2.65 Å) and two longer (2.75 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Zr, five Fe, two equivalent Co, and six Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.28–2.70 Å. Both Fe–Co bond lengths are 3.00 Å. There are a spread of Fe–Ga bond distances ranging from 2.67–2.85 Å. In the third Fe site, Fe is bonded to two equivalent Zr, four Fe, and six Ga atoms to form distorted FeZr2Ga6Fe4 cuboctahedra that share corners with six equivalent FeZr2Ga6Fe2Co2 cuboctahedra, corners with twelve GaZr2Ga4Fe5Co cuboctahedra, edges with three FeZr2Ga6Fe4 cuboctahedra, edges with four equivalent GaZr2Ga4Fe5Co cuboctahedra, a faceface with one FeZr2Ga6Fe2Co2 cuboctahedra, and faces with fourteen GaZr2Ga4Fe5Co cuboctahedra. There are four shorter (2.47 Å) and two longer (2.60 Å) Fe–Ga bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted FeZr2Ga6Fe2Co2 cuboctahedra that share corners with six equivalent FeZr2Ga6Fe4 cuboctahedra, corners with twelve GaZr2Ga4Fe5Co cuboctahedra, edges with three FeZr2Ga6Fe4 cuboctahedra, edges with four equivalent GaZr2Ga4Fe5Co cuboctahedra, a faceface with one FeZr2Ga6Fe4 cuboctahedra, and faces with fourteen GaZr2Ga4Fe5Co cuboctahedra. Both Fe–Co bond lengths are 2.83 Å. There are four shorter (2.43 Å) and two longer (2.55 Å) Fe–Ga bond lengths. Co is bonded in a 1-coordinate geometry to one Zr, seven Fe, and six Ga atoms. There are four shorter (2.61 Å) and two longer (2.72 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Zr, five Fe, one Co, and four Ga atoms to form distorted GaZr2Ga4Fe5Co cuboctahedra that share corners with four FeZr2Ga6Fe4 cuboctahedra, corners with fourteen GaZr2Ga4Fe5Co cuboctahedra, edges with two FeZr2Ga6Fe4 cuboctahedra, edges with six GaZr2Ga4Fe5Co cuboctahedra, faces with four FeZr2Ga6Fe4 cuboctahedra, and faces with ten GaZr2Ga4Fe5Co cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.50–2.54 Å. In the second Ga site, Ga is bonded to two equivalent Zr, five Fe, one Co, and four equivalent Ga atoms to form distorted GaZr2Ga4Fe5Co cuboctahedra that share corners with four FeZr2Ga6Fe4 cuboctahedra, corners with fourteen GaZr2Ga4Fe5Co cuboctahedra, edges with seven GaZr2Ga4Fe5Co cuboctahedra, faces with six FeZr2Ga6Fe4 cuboctahedra, and faces with nine GaZr2Ga4Fe5Co cuboctahedra.