DOI: 10.17188/1678305
title: Materials Data on Nd3(GaSi2)2 by Materials Project

description: Nd3(GaSi2)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 four equivalent Ga and eight Si atoms to form a mixture of edge and face-sharing NdGa4Si8 cuboctahedra. All Nd–Ga bond lengths are 3.23 Å. There are two shorter (3.15 Å) and six longer (3.19 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to four equivalent Ga and eight Si atoms to form a mixture of edge and face-sharing NdGa4Si8 cuboctahedra. All Nd–Ga bond lengths are 3.24 Å. There are a spread of Nd–Si bond distances ranging from 3.13–3.21 Å. In the third Nd site, Nd is bonded to six Ga and six Si atoms to form a mixture of edge and face-sharing NdGa6Si6 cuboctahedra. All Nd–Ga bond lengths are 3.25 Å. There are two shorter (3.11 Å) and four longer (3.17 Å) Nd–Si bond lengths. In the fourth 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 (3.23 Å) and four longer (3.25 Å) Nd–Ga bond lengths. There are two shorter (3.12 Å) and four longer (3.18 Å) Nd–Si bond lengths. In the fifth Nd site, Nd is bonded to two equivalent Ga and ten Si atoms to form a mixture of edge and face-sharing NdGa2Si10 cuboctahedra. Both Nd–Ga bond lengths are 3.18 Å. There are a spread of Nd–Si bond distances ranging from 3.13–3.22 Å. In the sixth Nd site, Nd is bonded to two equivalent Ga and ten Si atoms to form a mixture of edge and face-sharing NdGa2Si10 cuboctahedra. Both Nd–Ga bond lengths are 3.17 Å. There are a spread of Nd–Si bond distances ranging from 3.14–3.22 Å. There are four inequivalent Ga sites. In the first 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 (2.44 Å) Ga–Si bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to six Nd and three Si atoms. There are one shorter (2.41 Å) and two longer (2.43 Å) Ga–Si bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six Nd, two equivalent Ga, and one Si atom. Both Ga–Ga bond lengths are 2.44 Å. The Ga–Si bond length is 2.40 Å. In the fourth 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. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Nd, two equivalent Ga, and one Si atom. The Si–Si bond length is 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Nd, two equivalent Ga, and one Si atom. The Si–Si bond length is 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Nd, one Ga, and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Nd, one Ga, and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Nd, one Ga, and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Nd, one Ga, and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Nd and three Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Nd and three Si atoms.