Materials Data on NdGa2Ni3 by Materials Project

NdNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Nd–Ni bond distances ranging from 3.08–3.17 Å. There are a spread of Nd–Ga bond distances ranging from 3.26–3.31 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.85–3.33 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Nd, three Ni, and four Ga atoms. There are two shorter (2.57 Å) and one longer (2.69 Å) Ni–Ni bond lengths. There are one shorter (2.41 Å) and three longer (2.47 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Nd, three Ni, and four Ga atoms. There are two shorter (2.57 Å) and one longer (2.70 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.41–2.48 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Nd, three Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.57 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.48 Å. In the fourth Ni site, Ni is bonded to four Nd, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiNd4Ga4Ni4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.68 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Nd, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiNd4Ga4Ni4 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.68 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.99 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd and six Ni atoms. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Nd, six Ni, and two equivalent Ga atoms.