Materials Data on Sm3InSe6 by Materials Project

Abstract

Sm3InSe6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.27 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.10 Å. In the third Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one InSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sm–Se bond distances ranging from 2.92–3.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent SmSe7 pentagonal bipyramids and edges with two equivalent InSe6 octahedra. There are two shorter (2.61 Å) and four longer (2.90 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with two equivalent InSe6 octahedra and edges with four equivalent SmSe7 pentagonal bipyramids. There are two shorter (2.76 Å) and four longer (2.77 Å) In–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sm3+ and one In3+ atom. In the third Se2- site, Se2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SeSm3In2 trigonal bipyramids that share corners with seven SeSm3In2 trigonal bipyramids, edges with four equivalent SeSm4In square pyramids, and an edgeedge with one SeSm3In2 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SeSm3In2 trigonal bipyramids that share corners with two equivalent SeSm4In square pyramids, corners with five SeSm3In2 trigonal bipyramids, an edgeedge with one SeSm4In square pyramid, and edges with three equivalent SeSm3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Sm3+ and one In3+ atom to form SeSm4In square pyramids that share a cornercorner with one SeSm4In square pyramid, corners with two equivalent SeSm3In2 trigonal bipyramids, edges with two equivalent SeSm4In square pyramids, and edges with five SeSm3In2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms.