Materials Data on Ba(YS2)2 by Materials Project

Abstract

BaY2S4 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 3.21–3.40 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.73–2.79 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.71–2.78 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 Y3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms.