Materials Data on Cd5TeS4 by Materials Project

Abstract

Cd5TeS4 is Enargite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form corner-sharing CdTe2S2 tetrahedra. Both Cd–Te bond lengths are 2.80 Å. Both Cd–S bond lengths are 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four equivalent S2- atoms to form corner-sharing CdS4 tetrahedra. All Cd–S bond lengths are 2.60 Å. Te2- is bonded to four equivalent Cd2+ atoms to form TeCd4 tetrahedra that share corners with four equivalent TeCd4 tetrahedra and corners with eight equivalent SCd4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with four equivalent TeCd4 tetrahedra and corners with eight SCd4 tetrahedra. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.