Materials Data on Ba(YbS2)2 by Materials Project

Abstract

Ba(YbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.36 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS5 square pyramids and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.99 Å. In the second Yb3+ site, Yb3+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with four equivalent YbS6 octahedra and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Yb–S bond distances ranging from 2.64–2.97 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Yb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and one S2- atom. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three Yb3+ atoms to form distorted corner-sharing SBa2Yb3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Yb3+, and one S2- atom.