Materials Data on Ba(ErS2)2 by Materials Project

Abstract

Ba(ErS2)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 3.20–3.37 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–S bond distances ranging from 2.70–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Er3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Er3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Er3 trigonal bipyramids.