Materials Data on La2InCuS5 by Materials Project

Abstract

La2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.25 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.19 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–75°. There are a spread of Cu–S bond distances ranging from 2.27–2.62 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.81 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to four La3+ and one Cu1+ atom to form distorted SLa4Cu square pyramids that share corners with four equivalent SLa4In square pyramids, corners with four equivalent SLa3In2 trigonal bipyramids, edges with four SLa4Cu square pyramids, and an edgeedge with one SLa3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent La3+, three equivalent Cu1+, and one In3+ atom. In the fourth S2- site, S2- is bonded to three equivalent La3+ and two equivalent In3+ atoms to form distorted SLa3In2 trigonal bipyramids that share corners with six SLa4Cu square pyramids, edges with four SLa4In square pyramids, and edges with four equivalent SLa3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In square pyramids that share corners with four equivalent SLa4Cu square pyramids, corners with two equivalent SLa3In2 trigonal bipyramids, edges with four SLa4Cu square pyramids, and edges with three equivalent SLa3In2 trigonal bipyramids.