Materials Data on Sc3InS6 by Materials Project

Abstract

Sc3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sc–S bond distances ranging from 2.66–2.81 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sc–S bond distances ranging from 2.61–2.98 Å. In the third Sc3+ site, Sc3+ is bonded to seven S2- atoms to form distorted ScS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent ScS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sc–S bond distances ranging from 2.59–2.79 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 ScS7 pentagonal bipyramids. There are four shorter (2.57 Å) and two longer (2.58 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share corners with two equivalent ScS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.46–3.02 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sc3+ atoms. In the second S2- site, S2- is bonded to three Sc3+ and two equivalent In3+ atoms to form distorted SSc3In2 trigonal bipyramids that share corners with four equivalent SSc3In2 trigonal bipyramids, corners with three equivalent SSc3In trigonal pyramids, edges with four equivalent SSc4In square pyramids, and an edgeedge with one SSc3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Sc3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Sc3+ and one In3+ atom to form distorted SSc4In square pyramids that share a cornercorner with one SSc4In square pyramid, corners with two equivalent SSc3In trigonal pyramids, edges with two equivalent SSc4In square pyramids, and edges with four equivalent SSc3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Sc3+ and one In3+ atom to form distorted SSc3In trigonal pyramids that share corners with two equivalent SSc4In square pyramids, corners with three equivalent SSc3In2 trigonal bipyramids, and corners with three equivalent SSc3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Sc3+ atoms.