Materials Data on Sm2(InSn)3 by Materials Project

Abstract

Sm2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded to six In and six Sn atoms to form SmIn6Sn6 cuboctahedra that share corners with twelve equivalent SmIn6Sn6 cuboctahedra, edges with twelve InSm4In2Sn6 cuboctahedra, edges with twelve SnSm4In4Sn4 cuboctahedra, faces with six equivalent SmIn6Sn6 cuboctahedra, faces with six InSm4In2Sn6 cuboctahedra, and faces with six SnSm4In4Sn4 cuboctahedra. There are four shorter (3.34 Å) and two longer (3.37 Å) Sm–In bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Sm, two equivalent In, and six Sn atoms to form distorted InSm4In2Sn6 cuboctahedra that share corners with twelve equivalent InSm4In2Sn6 cuboctahedra, edges with four equivalent InSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with twelve SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In4Sn4 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.32 Å. There are a spread of In–Sn bond distances ranging from 3.33–3.35 Å. In the second In site, In is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted InSm4In4Sn4 cuboctahedra that share corners with four equivalent InSm4In4Sn4 cuboctahedra, corners with eight equivalent SnSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In4Sn4 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.34 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted SnSm4In4Sn4 cuboctahedra that share corners with four equivalent SnSm4In4Sn4 cuboctahedra, corners with eight equivalent InSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In8 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six InSm4In2Sn6 cuboctahedra, and faces with eight SnSm4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.34 Å. In the second Sn site, Sn is bonded to four equivalent Sm and eight In atoms to form SnSm4In8 cuboctahedra that share corners with twelve SnSm4In8 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In8 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted SnSm4In4Sn4 cuboctahedra that share corners with twelve SnSm4In8 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with sixteen InSm4In2Sn6 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with four equivalent InSm4In2Sn6 cuboctahedra, and faces with ten SnSm4In4Sn4 cuboctahedra.