Materials Data on La2InCuSe5 by Materials Project

Abstract

La2CuInSe5 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 Se2- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.37 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.34 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–71°. There are a spread of Cu–Se bond distances ranging from 2.42–2.58 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra and edges with two equivalent InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.72–2.93 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three La3+ and two equivalent In3+ atoms to form distorted SeLa3In2 trigonal bipyramids that share corners with eleven SeLa3In2 trigonal bipyramids, edges with four equivalent SeLa4In square pyramids, and edges with three SeLa4Cu trigonal bipyramids. In the second Se2- site, Se2- is bonded to four La3+ and one In3+ atom to form distorted SeLa4In square pyramids that share corners with six SeLa4Cu trigonal bipyramids, edges with two equivalent SeLa4In square pyramids, and edges with nine SeLa3In2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to three equivalent La3+ and two equivalent In3+ atoms to form distorted SeLa3In2 trigonal bipyramids that share corners with two equivalent SeLa4In square pyramids, corners with nine SeLa3In2 trigonal bipyramids, edges with three equivalent SeLa4In square pyramids, and edges with six SeLa4Cu trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four La3+ and one Cu1+ atom to form distorted SeLa4Cu trigonal bipyramids that share corners with four equivalent SeLa4In square pyramids, corners with six SeLa3In2 trigonal bipyramids, edges with two equivalent SeLa4In square pyramids, and edges with five SeLa4Cu trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent La3+, three equivalent Cu1+, and one In3+ atom.