Materials Data on CrCuSe2 by Materials Project

CuCrSe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.54 Å) and three longer (2.71 Å) Cr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are one shorter (2.34 Å) and three longer (2.48 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and three equivalent Cu1+ atoms to form edge-sharing SeCr3Cu3 octahedra. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.