Materials Data on Cd(InSe2)2 by Materials Project

Abstract

CdIn2Se4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CdSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Cd–Se bond lengths are 2.88 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CdSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent CdSe6 octahedra, and edges with four equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.68 Å) and four longer (2.88 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent InSe6 octahedra, edges with four equivalent CdSe6 octahedra, and edges with four equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.66 Å) and four longer (2.88 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cd2+ and three In3+ atoms to form a mixture of edge and corner-sharing SeCd2In3 square pyramids. In the second Se2- site, Se2- is bonded in a square co-planar geometry to one Cd2+ and three In3+ atoms. The Se–Cd bond length is 2.88 Å. In the third Se2- site, Se2- is bonded in a square co-planar geometry to one Cd2+ and three In3+ atoms.