Materials Data on Sm3InS6 by Materials Project

Abstract

Sm3InS6 crystallizes in the orthorhombic P2_12_12 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 S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–2.96 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 2.84–3.12 Å. In the third Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent SmS7 pentagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.80–2.96 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent SmS7 pentagonal bipyramids. There are two shorter (2.62 Å) and four longer (2.66 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. 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 five SSm3In2 trigonal bipyramids, corners with three equivalent SSm3In trigonal pyramids, edges with four equivalent SSm4In square pyramids, and edges with three SSm5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to four Sm3+ and one In3+ atom to form distorted SSm4In square pyramids that share a cornercorner with one SSm4In square pyramid, corners with four equivalent SSm5 trigonal bipyramids, corners with two equivalent SSm3In trigonal pyramids, edges with two equivalent SSm4In square pyramids, and edges with five SSm3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Sm3+ and one In3+ atom to form distorted SSm3In trigonal pyramids that share corners with two equivalent SSm4In square pyramids, corners with five SSm3In2 trigonal bipyramids, corners with three equivalent SSm3In trigonal pyramids, and a faceface with one SSm5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 trigonal bipyramids that share corners with four equivalent SSm4In square pyramids, a cornercorner with one SSm3In2 trigonal bipyramid, corners with two equivalent SSm3In trigonal pyramids, an edgeedge with one SSm4In square pyramid, edges with four SSm3In2 trigonal bipyramids, and a faceface with one SSm3In trigonal pyramid.