Results for “Cu-In-P-Se”

Materials Data on InCu(PSe3)2 by Materials Project

CuInP2Se6 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two CuInP2Se6 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share edges with three equivalent InSe6 octahedra. All Cu–Se bond lengths are 2.69 Å. In1+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All In–Se bond lengths are 2.82 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In1+, and one P5+ atom.