Materials Data on Ba(HoS2)2 by Materials Project

Abstract

Ba(HoS2)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 3.21–3.39 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are one shorter (2.69 Å) and five longer (2.76 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 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 Ho3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Ho3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ho3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Ho3 trigonal bipyramids.