Materials Data on Tl2(CdSb)3 by Materials Project

Abstract

Tl2(CdSb)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.89–3.23 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent Tl1+ and four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdTl2Sb4 tetrahedra. Both Cd–Tl bond lengths are 3.36 Å. There are a spread of Cd–Sb bond distances ranging from 2.91–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.91–3.02 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to two equivalent Cd2+, two equivalent Tl1+, and two equivalent Sb+2.67- atoms. Both Tl–Tl bond lengths are 3.73 Å. Both Tl–Sb bond lengths are 3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Sb+2.67- atoms. There are two shorter (3.43 Å) and one longer (3.51 Å) Tl–Sb bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four Cd2+ and three Tl1+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to five Cd2+ and two equivalent Tl1+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Cd2+ and one Sb+2.67- atom. The Sb–Sb bond length is 2.87 Å.