Materials Data on Sm2InCuS5 by Materials Project

Abstract

Sm2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.12 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.19 Å. Cu1+ is bonded to four S2- atoms to form 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 13–74°. There are a spread of Cu–S bond distances ranging from 2.27–2.48 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 2.58–2.77 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sm3+ and one In3+ atom to form distorted SSm4In square pyramids that share corners with six SSm4Cu trigonal bipyramids, edges with two equivalent SSm4In square pyramids, and edges with nine SSm3In2 trigonal bipyramids. In the second S2- site, S2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with eleven SSm3In2 trigonal bipyramids, edges with four equivalent SSm4In square pyramids, and edges with three SSm4Cu trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with two equivalent SSm4In square pyramids, corners with nine SSm3In2 trigonal bipyramids, edges with three equivalent SSm4In square pyramids, and edges with six SSm3In2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Sm3+ and one Cu1+ atom to form distorted SSm4Cu trigonal bipyramids that share corners with four equivalent SSm4In square pyramids, corners with six SSm3In2 trigonal bipyramids, edges with two equivalent SSm4In square pyramids, and edges with five SSm4Cu trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sm3+, three equivalent Cu1+, and one In3+ atom.