Materials Data on TlBSe3 by Materials Project
TlBSe3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.55 Å. B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.06–2.10 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl3+ and two equivalent B3+ atoms.