Materials Data on Cd2SeS by Materials Project
Cd2SeS is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing CdSe3S tetrahedra. All Cd–Se bond lengths are 2.66 Å. The Cd–S bond length is 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing CdSeS3 tetrahedra. The Cd–Se bond length is 2.69 Å. All Cd–S bond lengths are 2.60 Å. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with six equivalent SeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra. S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with six equivalent SeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra.