Materials Data on Pr2CrS4 by Materials Project
Pr2CrS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to six S2- atoms to form distorted PrS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with six equivalent PrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Pr–S bond distances ranging from 2.82–2.91 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent PrS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent PrS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are two shorter (2.43 Å) and four longer (2.70 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing SPr3Cr2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Pr3+ and one Cr2+ atom.