Materials Data on CeGa2Ni3 by Materials Project

Abstract

CeNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.10 Å) and three longer (3.14 Å) Ce–Ni bond lengths. There are three shorter (3.21 Å) and six longer (3.28 Å) Ce–Ga bond lengths. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.79 Å) and six longer (3.30 Å) Ce–Ni bond lengths. All Ce–Ga bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Ce, four Ni, and four Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.87 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.48 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Ce, four equivalent Ni, and four Ga atoms. There are two shorter (2.51 Å) and two longer (2.72 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Ce, six Ni, and two equivalent Ga atoms.