Materials Data on Ho(GaFe)6 by Materials Project

Abstract

HoFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded to twelve Fe and eight Ga atoms to form distorted HoGa8Fe12 hexagonal bipyramids that share corners with eight equivalent HoGa8Fe12 hexagonal bipyramids, faces with twenty-four FeHo2Ga6Fe4 cuboctahedra, and faces with two equivalent HoGa8Fe12 hexagonal bipyramids. There are four shorter (3.26 Å) and eight longer (3.29 Å) Ho–Fe bond lengths. There are a spread of Ho–Ga bond distances ranging from 2.84–2.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, four Fe, and six Ga atoms to form distorted FeHo2Ga6Fe4 cuboctahedra that share corners with fourteen FeHo2Ga6Fe4 cuboctahedra, edges with six FeHo2Ga6Fe4 cuboctahedra, faces with ten FeHo2Ga6Fe4 cuboctahedra, and faces with four equivalent HoGa8Fe12 hexagonal bipyramids. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.55–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Ho, four equivalent Fe, and six Ga atoms to form distorted FeHo2Ga6Fe4 cuboctahedra that share corners with fourteen FeHo2Ga6Fe4 cuboctahedra, edges with seven FeHo2Ga6Fe4 cuboctahedra, faces with nine FeHo2Ga6Fe4 cuboctahedra, and faces with four equivalent HoGa8Fe12 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.57–2.64 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, six Fe, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.71 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, six Fe, and one Ga atom. The Ga–Ho bond length is 2.84 Å. Both Ga–Fe bond lengths are 2.64 Å. The Ga–Ga bond length is 2.83 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, six Fe, and one Ga atom. The Ga–Ho bond length is 2.84 Å. All Ga–Fe bond lengths are 2.61 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.64 Å. The Ga–Ga bond length is 2.83 Å.