Materials Data on Cr3Rh3S8 by Materials Project
Cr3Rh3S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent RhS6 octahedra, corners with eight equivalent CrS6 octahedra, edges with two equivalent RhS6 octahedra, and faces with two equivalent RhS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.42–2.45 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent RhS6 octahedra, corners with four equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent RhS6 octahedra, and a faceface with one RhS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–S bond distances ranging from 2.33–2.54 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with four equivalent CrS6 octahedra, corners with eight equivalent RhS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Rh–S bond distances ranging from 2.43–2.46 Å. In the second Rh3+ site, Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent RhS6 octahedra, edges with two equivalent RhS6 octahedra, edges with four equivalent CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Rh–S bond distances ranging from 2.35–2.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr+2.33+ and two Rh3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+2.33+ and two equivalent Rh3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+2.33+ and two Rh3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Cr+2.33+ and three Rh3+ atoms.