Materials Data on U2(InSn)3 by Materials Project

Abstract

U2(InSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six In and six Sn atoms to form UIn6Sn6 cuboctahedra that share corners with twelve equivalent UIn6Sn6 cuboctahedra, edges with twelve InU4In2Sn6 cuboctahedra, edges with twelve SnU4In4Sn4 cuboctahedra, faces with six equivalent UIn6Sn6 cuboctahedra, faces with six InU4In2Sn6 cuboctahedra, and faces with six SnU4In4Sn4 cuboctahedra. All U–In bond lengths are 3.32 Å. There are a spread of U–Sn bond distances ranging from 3.22–3.29 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent U, two equivalent In, and six Sn atoms to form InU4In2Sn6 cuboctahedra that share corners with twelve equivalent InU4In2Sn6 cuboctahedra, edges with four equivalent InU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with twelve SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In4Sn4 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.24 Å. There are four shorter (3.27 Å) and two longer (3.30 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form InU4In4Sn4 cuboctahedra that share corners with four equivalent InU4In4Sn4 cuboctahedra, corners with eight equivalent SnU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In4Sn4 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form distorted SnU4In4Sn4 cuboctahedra that share corners with four equivalent SnU4In4Sn4 cuboctahedra, corners with eight equivalent InU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In8 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six InU4In2Sn6 cuboctahedra, and faces with eight SnU4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to four equivalent U and eight In atoms to form SnU4In8 cuboctahedra that share corners with twelve SnU4In8 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In8 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form distorted SnU4In4Sn4 cuboctahedra that share corners with twelve SnU4In8 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with sixteen InU4In2Sn6 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with four equivalent InU4In2Sn6 cuboctahedra, and faces with ten SnU4In4Sn4 cuboctahedra.