Materials Data on LaInCu5 by Materials Project

Abstract

LaCu5In 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 distorted hexagonal planar geometry to eighteen Cu and two equivalent In atoms. There are a spread of La–Cu bond distances ranging from 2.95–3.32 Å. Both La–In bond lengths are 3.40 Å. In the second 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 3.09–3.40 Å. There are two shorter (3.40 Å) and four longer (3.41 Å) La–In bond lengths. In the third La site, La is bonded in a 6-coordinate geometry to fifteen Cu and four In atoms. There are a spread of La–Cu bond distances ranging from 2.96–3.41 Å. There are a spread of La–In bond distances ranging from 3.36–3.44 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded to three La, seven Cu, and two In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.59 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to three La, seven Cu, and two In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.58 Å. There are one shorter (2.86 Å) and one longer (2.89 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded to three La, seven Cu, and two equivalent In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. Both Cu–In bond lengths are 2.88 Å. In the fourth Cu site, Cu is bonded to three equivalent La, seven Cu, and two equivalent In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.66 Å. Both Cu–In bond lengths are 2.88 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to three La, four Cu, and three In atoms. There are one shorter (2.71 Å) and two longer (3.09 Å) Cu–In bond lengths. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three La and nine Cu atoms. There are two shorter (2.94 Å) and one longer (3.05 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three La, seven Cu, and one In atom. The Cu–In bond length is 2.86 Å. In the eighth 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 2.71–3.07 Å. There are two 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 and ten Cu atoms.