Materials Data on Yb3InS6 by Materials Project

Abstract

Yb3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.24 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.33 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one InS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–S bond distances ranging from 2.77–2.86 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 YbS6 octahedra. There are a spread of In–S bond distances ranging from 2.61–2.67 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent YbS6 octahedra and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of In–S bond distances ranging from 2.61–2.95 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Yb3+ atoms. In the second S2- site, S2- is bonded to three Yb3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SYb3In2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Yb3+ and one In3+ atom to form distorted SYb4In trigonal bipyramids that share a cornercorner with one SYb4In trigonal bipyramid and edges with six SYb3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+, one In3+, and one S2- atom. The S–S bond length is 2.08 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom.