Materials Data on Ho3GaNi by Materials Project

Abstract

Ho3NiGa crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to three Ni and three Ga atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–3.40 Å. There are a spread of Ho–Ga bond distances ranging from 2.94–3.29 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Ga atoms. Both Ho–Ni bond lengths are 2.70 Å. Both Ho–Ga bond lengths are 2.98 Å. In the third Ho site, Ho is bonded to two equivalent Ni and four Ga atoms to form distorted HoGa4Ni2 octahedra that share an edgeedge with one HoGa4Ni2 octahedra and an edgeedge with one HoGa4 tetrahedra. Both Ho–Ni bond lengths are 2.90 Å. There are two shorter (3.16 Å) and two longer (3.23 Å) Ho–Ga bond lengths. In the fourth Ho site, Ho is bonded to four equivalent Ga atoms to form distorted edge-sharing HoGa4 tetrahedra. All Ho–Ga bond lengths are 2.99 Å. In the fifth Ho site, Ho is bonded in a 6-coordinate geometry to three Ni and three equivalent Ga atoms. There are a spread of Ho–Ni bond distances ranging from 2.71–2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.07–3.40 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to eight Ho atoms. In the second Ni site, Ni is bonded in a 10-coordinate geometry to eight equivalent Ho and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.70 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Ho and one Ni atom. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Ho atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Ho atoms.