Materials Data on Nd2(InSn)3 by Materials Project

Abstract

Nd2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd is bonded to six In and six Sn atoms to form NdIn6Sn6 cuboctahedra that share corners with twelve equivalent NdIn6Sn6 cuboctahedra, edges with twelve InNd4In2Sn6 cuboctahedra, edges with twelve SnNd4In4Sn4 cuboctahedra, faces with six equivalent NdIn6Sn6 cuboctahedra, faces with six InNd4In2Sn6 cuboctahedra, and faces with six SnNd4In4Sn4 cuboctahedra. There are four shorter (3.36 Å) and two longer (3.39 Å) Nd–In bond lengths. There are a spread of Nd–Sn bond distances ranging from 3.33–3.38 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Nd, two equivalent In, and six Sn atoms to form distorted InNd4In2Sn6 cuboctahedra that share corners with twelve equivalent InNd4In2Sn6 cuboctahedra, edges with four equivalent InNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with twelve SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In4Sn4 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.35 Å. There are four shorter (3.36 Å) and two longer (3.37 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted InNd4In4Sn4 cuboctahedra that share corners with four equivalent InNd4In4Sn4 cuboctahedra, corners with eight equivalent SnNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In4Sn4 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.36 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted SnNd4In4Sn4 cuboctahedra that share corners with four equivalent SnNd4In4Sn4 cuboctahedra, corners with eight equivalent InNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In8 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six InNd4In2Sn6 cuboctahedra, and faces with eight SnNd4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.36 Å. In the second Sn site, Sn is bonded to four equivalent Nd and eight In atoms to form SnNd4In8 cuboctahedra that share corners with twelve SnNd4In8 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In8 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted SnNd4In4Sn4 cuboctahedra that share corners with twelve SnNd4In8 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with sixteen InNd4In2Sn6 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with four equivalent InNd4In2Sn6 cuboctahedra, and faces with ten SnNd4In4Sn4 cuboctahedra.