Materials Data on La2(InCu3)3 by Materials Project

Abstract

La2(Cu3In)3 is beta Uranium-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to twelve Cu and seven In atoms. There are a spread of La–Cu bond distances ranging from 3.02–3.47 Å. There are a spread of La–In bond distances ranging from 3.37–3.58 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Cu and two equivalent In atoms. There are a spread of La–Cu bond distances ranging from 2.95–3.38 Å. Both La–In bond lengths are 3.46 Å. In the third La site, La is bonded in a 6-coordinate geometry to twelve Cu and six In atoms. There are a spread of La–Cu bond distances ranging from 3.09–3.43 Å. There are two shorter (3.42 Å) and four longer (3.48 Å) La–In bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three La, two equivalent Cu, and five In atoms. Both Cu–Cu bond lengths are 2.64 Å. There are a spread of Cu–In bond distances ranging from 2.70–3.16 Å. In the second Cu site, Cu is bonded to three La, six Cu, and three In atoms to form distorted CuLa3In3Cu6 cuboctahedra that share a cornercorner with one InLa3In2Cu7 cuboctahedra, corners with ten CuLa3In3Cu6 cuboctahedra, edges with five CuLa3In2Cu7 cuboctahedra, faces with two equivalent InLa3In2Cu7 cuboctahedra, and faces with seven CuLa3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.70 Å. There are a spread of Cu–In bond distances ranging from 2.68–2.98 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three La, six Cu, and two In atoms. There are two shorter (2.51 Å) and two longer (2.96 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.87 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded to three La, seven Cu, and two equivalent In atoms to form CuLa3In2Cu7 cuboctahedra that share corners with two equivalent InLa3In2Cu7 cuboctahedra, corners with nine CuLa3In3Cu6 cuboctahedra, edges with six CuLa3In3Cu6 cuboctahedra, a faceface with one InLa3In2Cu7 cuboctahedra, and faces with nine CuLa3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.67 Å. Both Cu–In bond lengths are 2.93 Å. In the fifth Cu site, Cu is bonded to three La, six Cu, and three In atoms to form distorted CuLa3In3Cu6 cuboctahedra that share corners with two equivalent InLa3In2Cu7 cuboctahedra, corners with eleven CuLa3In3Cu6 cuboctahedra, an edgeedge with one InLa3In2Cu7 cuboctahedra, edges with five CuLa3In3Cu6 cuboctahedra, faces with two equivalent InLa3In2Cu7 cuboctahedra, and faces with seven CuLa3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. There are a spread of Cu–In bond distances ranging from 2.70–3.01 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three La and nine Cu atoms. The Cu–Cu bond length is 3.12 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three La, three Cu, and four In atoms. There are a spread of Cu–In bond distances ranging from 2.68–3.10 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Cu atoms. In the second In site, In is bonded in a 1-coordinate geometry to four La, eight Cu, and two equivalent In atoms. Both In–In bond lengths are 2.99 Å. In the third In site, In is bonded to three equivalent La, seven Cu, and two equivalent In atoms to form distorted InLa3In2Cu7 cuboctahedra that share corners with four equivalent InLa3In2Cu7 cuboctahedra, corners with eight CuLa3In3Cu6 cuboctahedra, edges with two equivalent CuLa3In3Cu6 cuboctahedra, edges with two equivalent InLa3In2Cu7 cuboctahedra, and faces with nine CuLa3In3Cu6 cuboctahedra.