DOI: 10.17188/1688352
title: Materials Data on Sc3(Ga2Ni)2 by Materials Project

description: Sc3(NiGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to six Ni and six Ga atoms. There are three shorter (2.71 Å) and three longer (3.02 Å) Sc–Ni bond lengths. There are three shorter (2.83 Å) and three longer (3.22 Å) Sc–Ga bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 2.73 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.25 Å. In the third Sc site, Sc is bonded in a 9-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 2.72 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.28 Å. In the fourth Sc site, Sc is bonded in a 6-coordinate geometry to six Ni and six Ga atoms. There are three shorter (2.72 Å) and three longer (3.03 Å) Sc–Ni bond lengths. There are three shorter (2.82 Å) and three longer (3.28 Å) Sc–Ga bond lengths. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 3.04 Å. There are six shorter (2.84 Å) and three longer (3.23 Å) Sc–Ga bond lengths. In the sixth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 3.06 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.26 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. All Ni–Ni bond lengths are 2.51 Å. The Ni–Ga bond length is 2.64 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. There are three shorter (2.46 Å) and one longer (2.66 Å) Ni–Ga bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. There are three shorter (2.46 Å) and one longer (2.63 Å) Ni–Ga bond lengths. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ni–Ga bond length is 2.64 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ga–Ga bond length is 2.92 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ga–Ga bond length is 2.90 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. All Ga–Ga bond lengths are 2.52 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms.