Materials Data on Cs3Tl2Br9 by Materials Project

Abstract

Cs3Tl2Br9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with four equivalent CsBr12 cuboctahedra, an edgeedge with one TlBr4 tetrahedra, faces with two equivalent CsBr12 cuboctahedra, and faces with four equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.96–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.76–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.82–4.20 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to four Br1- atoms to form TlBr4 tetrahedra that share an edgeedge with one CsBr12 cuboctahedra. There are a spread of Tl–Br bond distances ranging from 2.61–2.68 Å. In the second Tl3+ site, Tl3+ is bonded to six Br1- atoms to form TlBr6 octahedra that share corners with two equivalent TlBr6 octahedra and faces with four equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Br bond distances ranging from 2.71–3.01 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Cs1+ and one Tl3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to three Cs1+ and one Tl3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the eighth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form distorted face-sharing BrCs4Tl2 octahedra. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one Tl3+ atom.