Materials Data on Ce3Ga10Ni by Materials Project

Ce3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ga atoms to form a mixture of edge and face-sharing CeGa12 cuboctahedra. There are four shorter (3.21 Å) and eight longer (3.26 Å) Ce–Ga bond lengths. In the second Ce site, Ce is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.16–3.39 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Ni–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.40–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. Both Ga–Ga bond lengths are 2.46 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. The Ga–Ga bond length is 2.47 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. There are one shorter (2.60 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å.