DOI: 10.17188/1684558
title: Materials Data on Nd3(Ga2Si)2 by Materials Project

description: Nd3(Ga2Si)2 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Nd sites. In the first Nd site, Nd is bonded to six Ga and six Si atoms to form a mixture of edge and face-sharing NdGa6Si6 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.23 Å) Nd–Ga bond lengths. There are two shorter (3.23 Å) and four longer (3.24 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to ten Ga and two equivalent Si atoms to form a mixture of edge and face-sharing NdGa10Si2 cuboctahedra. There are a spread of Nd–Ga bond distances ranging from 3.22–3.26 Å. Both Nd–Si bond lengths are 3.21 Å. In the third Nd site, Nd is bonded to ten Ga and two equivalent Si atoms to form a mixture of edge and face-sharing NdGa10Si2 cuboctahedra. There are a spread of Nd–Ga bond distances ranging from 3.22–3.25 Å. Both Nd–Si bond lengths are 3.21 Å. In the fourth Nd site, Nd is bonded to eight Ga and four equivalent Si atoms to form a mixture of edge and face-sharing NdGa8Si4 cuboctahedra. There are a spread of Nd–Ga bond distances ranging from 3.19–3.25 Å. All Nd–Si bond lengths are 3.21 Å. In the fifth Nd site, Nd is bonded to eight Ga and four equivalent Si atoms to form a mixture of edge and face-sharing NdGa8Si4 cuboctahedra. There are a spread of Nd–Ga bond distances ranging from 3.20–3.25 Å. All Nd–Si bond lengths are 3.21 Å. In the sixth Nd site, Nd is bonded to six Ga and six Si atoms to form a mixture of edge and face-sharing NdGa6Si6 cuboctahedra. There are four shorter (3.23 Å) and two longer (3.24 Å) Nd–Ga bond lengths. There are two shorter (3.18 Å) and four longer (3.23 Å) Nd–Si bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three Ga atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three Ga atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to six Nd and three Si atoms. There are one shorter (2.40 Å) and two longer (2.43 Å) Ga–Si bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Nd, one Ga, and two equivalent Si atoms. Both Ga–Si bond lengths are 2.43 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to six Nd, one Ga, and two equivalent Si atoms. Both Ga–Si bond lengths are 2.43 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to six Nd, two equivalent Ga, and one Si atom. The Ga–Si bond length is 2.40 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to six Nd, two equivalent Ga, and one Si atom. The Ga–Si bond length is 2.39 Å. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to six Nd and three Si atoms. There are one shorter (2.40 Å) and two longer (2.45 Å) Ga–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six Nd and three Ga atoms. In the second Si site, Si is bonded in a 3-coordinate geometry to six Nd and three Ga atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six Nd and three Ga atoms. In the fourth Si site, Si is bonded in a 3-coordinate geometry to six Nd and three Ga atoms.