Materials Data on Nd3Ga10Ni by Materials Project

Abstract

Nd3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Ga atoms to form a mixture of face and edge-sharing NdGa12 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.26 Å) Nd–Ga bond lengths. In the second Nd site, Nd is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.16–3.43 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.50 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.42–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Nd 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 Nd and three Ga atoms. The Ga–Ga bond length is 2.45 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, 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 Nd, two equivalent Ni, and seven Ga atoms. The Ga–Ga bond length is 2.59 Å.