Materials Data on CeGa2Ni3 by Materials Project

Abstract

CeNi3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to ten Ni and eight equivalent Ga atoms. There are a spread of Ce–Ni bond distances ranging from 2.84–3.31 Å. All Ce–Ga bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Ga atoms to form distorted NiCe4Ga4Ni4 cuboctahedra that share corners with eight equivalent NiCe4Ga4Ni4 cuboctahedra, corners with eight equivalent GaCe4Ga2Ni6 cuboctahedra, edges with two equivalent NiCe4Ga4Ni4 cuboctahedra, edges with eight equivalent GaCe4Ga2Ni6 cuboctahedra, faces with two equivalent NiCe4Ga4Ni4 cuboctahedra, and faces with eight equivalent GaCe4Ga2Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Ga bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, five Ni, and four equivalent Ga atoms. There are one shorter (2.85 Å) and two longer (2.95 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.54 Å. Ga is bonded to four equivalent Ce, six Ni, and two equivalent Ga atoms to form GaCe4Ga2Ni6 cuboctahedra that share corners with four equivalent NiCe4Ga4Ni4 cuboctahedra, corners with twelve equivalent GaCe4Ga2Ni6 cuboctahedra, edges with four equivalent NiCe4Ga4Ni4 cuboctahedra, edges with six equivalent GaCe4Ga2Ni6 cuboctahedra, faces with four equivalent NiCe4Ga4Ni4 cuboctahedra, and faces with six equivalent GaCe4Ga2Ni6 cuboctahedra. Both Ga–Ga bond lengths are 2.59 Å.