Materials Data on Cd5Te4S by Materials Project

Abstract

Cd5Te4S is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one S2- atom to form corner-sharing CdTe3S tetrahedra. All Cd–Te bond lengths are 2.85 Å. The Cd–S bond length is 2.57 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent S2- atoms to form corner-sharing CdTeS3 tetrahedra. The Cd–Te bond length is 2.87 Å. All Cd–S bond lengths are 2.73 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.84 Å) and one longer (2.86 Å) Cd–Te bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.84 Å) and one longer (2.86 Å) Cd–Te bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. All Cd–Te bond lengths are 2.85 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SCd4 tetrahedra and corners with nine TeCd4 tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the third Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the fourth Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SCd4 tetrahedra and corners with nine TeCd4 tetrahedra. S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with six TeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra.