Materials Data on TlSbSe2 by Materials Project

Abstract

TlSbSe2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are four shorter (3.15 Å) and two longer (3.74 Å) Tl–Se bond lengths. Sb3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing SbSe5 square pyramids. There are one shorter (2.53 Å) and four longer (2.98 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and four equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one Sb3+ atom.