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Materials Data on Bi2Rh3S2 by Materials Project

Rh3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.92 Å) and two longer (2.96 Å) Rh–Bi bond lengths. Both Rh–S bond lengths are 2.32 Å. In the second Rh site, Rh is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.92 Å) and two longer (2.93 Å) Rh–Bi bond lengths. Both Rh–S bond lengths are 2.32 Å. In the third Rh site, Rh is bonded in a 6-coordinate geometry to four Bi and two equivalent S atoms. There are a spread of Rh–Bi bond distances ranging from 2.86–3.02 Å. Both Rh–S bond lengths are 2.31 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Rh and two equivalent S atoms. Both Bi–S bond lengths are 3.28 Å. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six Rh atoms. S is bonded in a 3-coordinate geometry to three Rh and one Bi atom.

36 MATERIALS SCIENCE↗

Materials Data on BiRhS by Materials Project

RhBiS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh is bonded to three equivalent Bi and three equivalent S atoms to form RhBi3S3 octahedra that share corners with twelve equivalent RhBi3S3 octahedra, corners with three equivalent BiRh3S tetrahedra, and corners with three equivalent SBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Rh–Bi bond lengths are 2.71 Å. All Rh–S bond lengths are 2.47 Å. Bi is bonded to three equivalent Rh and one S atom to form distorted BiRh3S tetrahedra that share corners with three equivalent RhBi3S3 octahedra, corners with six equivalent BiRh3S tetrahedra, and corners with nine equivalent SBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Bi–S bond length is 2.65 Å. S is bonded to three equivalent Rh and one Bi atom to form SBiRh3 trigonal pyramids that share corners with three equivalent RhBi3S3 octahedra, corners with nine equivalent BiRh3S tetrahedra, and corners with six equivalent SBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 79°.

36 MATERIALS SCIENCE↗