Materials Data on Ba(SmS2)2 by Materials Project

Abstract

BaSm2S4 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 3.24–3.46 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing SmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Sm–S bond distances ranging from 2.77–2.86 Å. In the second Sm3+ site, Sm3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing SmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Sm–S bond distances ranging from 2.77–2.85 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 Sm3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of corner and edge-sharing SBa2Sm3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Sm3 trigonal bipyramids.