Materials Data on BaGe4(RhS3)2 by Materials Project

Abstract

BaGe4(RhS3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a distorted q6 geometry to ten S atoms. There are a spread of Ba–S bond distances ranging from 3.33–3.40 Å. Rh is bonded to three Ge and three equivalent S atoms to form RhGe3S3 octahedra that share corners with eight equivalent RhGe3S3 octahedra, corners with two equivalent SGeRh3 tetrahedra, corners with three equivalent GeRh2S2 tetrahedra, and corners with four equivalent SBaGe3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Rh–Ge bond distances ranging from 2.41–2.44 Å. There are a spread of Rh–S bond distances ranging from 2.44–2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Rh and two S atoms to form distorted GeRh2S2 tetrahedra that share corners with three equivalent RhGe3S3 octahedra, corners with six GeRh2S2 tetrahedra, and corners with six equivalent SGeRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–84°. There are one shorter (2.33 Å) and one longer (2.41 Å) Ge–S bond lengths. In the second Ge site, Ge is bonded to one Rh and three S atoms to form distorted GeRhS3 tetrahedra that share corners with three equivalent SGeRh3 tetrahedra and corners with six GeRh2S2 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.24–2.47 Å. There are three inequivalent S sites. In the first S site, S is bonded to one Ba and three Ge atoms to form distorted SBaGe3 trigonal pyramids that share corners with four equivalent RhGe3S3 octahedra, a cornercorner with one SGeRh3 tetrahedra, and corners with three equivalent SBaGe3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–74°. In the second S site, S is bonded in a 1-coordinate geometry to four equivalent Ba and one Ge atom. In the third S site, S is bonded to three equivalent Rh and one Ge atom to form SGeRh3 tetrahedra that share corners with two equivalent RhGe3S3 octahedra, corners with six equivalent SGeRh3 tetrahedra, corners with nine GeRh2S2 tetrahedra, and a cornercorner with one SBaGe3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 73–74°.