Materials Data on Cr2CuAgS4 by Materials Project

Cr2AgCuS4 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.55 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.46 Å. Ag1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.37–2.61 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.52 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cr3+ and one Cu1+ atom to form distorted SCr3Cu trigonal pyramids that share corners with four equivalent SCr3Ag tetrahedra and corners with two equivalent SCr3Cu trigonal pyramids. In the second S2- site, S2- is bonded to three Cr3+ and one Ag1+ atom to form distorted SCr3Ag tetrahedra that share corners with two equivalent SCr3Ag tetrahedra and corners with four equivalent SCr3Cu trigonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Cr3+, two equivalent Ag1+, and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Cr3+, one Ag1+, and two equivalent Cu1+ atoms.