Materials Data on Zr(GaFe)6 by Materials Project

Abstract

Zr(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Zr is bonded to twelve Fe and eight Ga atoms to form distorted ZrGa8Fe12 hexagonal bipyramids that share corners with eight equivalent ZrGa8Fe12 hexagonal bipyramids, faces with twenty-four FeZr2Ga6Fe4 cuboctahedra, and faces with two equivalent ZrGa8Fe12 hexagonal bipyramids. There are four shorter (3.24 Å) and eight longer (3.26 Å) Zr–Fe bond lengths. There are two shorter (2.79 Å) and six longer (2.93 Å) Zr–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Zr, four equivalent Fe, and six Ga atoms to form distorted FeZr2Ga6Fe4 cuboctahedra that share corners with fourteen FeZr2Ga6Fe4 cuboctahedra, edges with seven FeZr2Ga6Fe4 cuboctahedra, faces with nine FeZr2Ga6Fe4 cuboctahedra, and faces with four equivalent ZrGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.49 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Zr, four Fe, and six Ga atoms to form distorted FeZr2Ga6Fe4 cuboctahedra that share corners with fourteen FeZr2Ga6Fe4 cuboctahedra, edges with six FeZr2Ga6Fe4 cuboctahedra, faces with ten FeZr2Ga6Fe4 cuboctahedra, and faces with four equivalent ZrGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.50 Å. There are two shorter (2.54 Å) and four longer (2.58 Å) Fe–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to one Zr, six Fe, and one Ga atom. The Ga–Ga bond length is 2.88 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Zr, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Zr, six Fe, and two equivalent Ga atoms.