Materials Data on La2(InSn)3 by Materials Project

Abstract

La2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six In and six Sn atoms to form LaIn6Sn6 cuboctahedra that share corners with twelve equivalent LaIn6Sn6 cuboctahedra, edges with twelve InLa4In2Sn6 cuboctahedra, edges with twelve SnLa4In4Sn4 cuboctahedra, faces with six equivalent LaIn6Sn6 cuboctahedra, faces with six InLa4In2Sn6 cuboctahedra, and faces with six SnLa4In4Sn4 cuboctahedra. There are four shorter (3.39 Å) and two longer (3.42 Å) La–In bond lengths. There are four shorter (3.36 Å) and two longer (3.42 Å) La–Sn bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent La, two equivalent In, and six Sn atoms to form distorted InLa4In2Sn6 cuboctahedra that share corners with twelve equivalent InLa4In2Sn6 cuboctahedra, edges with four equivalent InLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with twelve SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In4Sn4 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.38 Å. There are two shorter (3.38 Å) and four longer (3.40 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted InLa4In4Sn4 cuboctahedra that share corners with four equivalent InLa4In4Sn4 cuboctahedra, corners with eight equivalent SnLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In4Sn4 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.39 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted SnLa4In4Sn4 cuboctahedra that share corners with four equivalent SnLa4In4Sn4 cuboctahedra, corners with eight equivalent InLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In8 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six InLa4In2Sn6 cuboctahedra, and faces with eight SnLa4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å. In the second Sn site, Sn is bonded to four equivalent La and eight In atoms to form SnLa4In8 cuboctahedra that share corners with twelve SnLa4In8 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In8 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted SnLa4In4Sn4 cuboctahedra that share corners with twelve SnLa4In8 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with sixteen InLa4In2Sn6 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with four equivalent InLa4In2Sn6 cuboctahedra, and faces with ten SnLa4In4Sn4 cuboctahedra.