Materials Data on Ce2InCuSe5 by Materials Project

Abstract

Ce2CuInSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.25 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.03–3.29 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 12–73°. There are a spread of Cu–Se bond distances ranging from 2.41–2.61 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 2.71–2.91 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ce3+ and two equivalent In3+ atoms to form distorted SeCe3In2 trigonal bipyramids that share corners with two equivalent SeCe4In square pyramids, corners with nine SeCe3In2 trigonal bipyramids, edges with three equivalent SeCe4In square pyramids, and edges with six SeCe3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Ce3+ and two equivalent In3+ atoms to form distorted SeCe3In2 trigonal bipyramids that share corners with eleven SeCe3In2 trigonal bipyramids, edges with four equivalent SeCe4In square pyramids, and edges with three SeCe3In2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to four Ce3+ and one In3+ atom to form distorted SeCe4In square pyramids that share corners with six SeCe3In2 trigonal bipyramids, edges with two equivalent SeCe4In square pyramids, and edges with nine SeCe3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four Ce3+ and one Cu1+ atom to form distorted SeCe4Cu trigonal bipyramids that share corners with four equivalent SeCe4In square pyramids, corners with six SeCe3In2 trigonal bipyramids, edges with two equivalent SeCe4In square pyramids, and edges with five SeCe3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ce3+, three equivalent Cu1+, and one In3+ atom.