Materials Data on TlBi(WO4)2 by Materials Project
TlBi(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.84–2.16 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.94–3.16 Å. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+, one Tl1+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+, one Tl1+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Tl1+, and one Bi3+ atom.