Materials Data on TlAsO4 by Materials Project

TlAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.81 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and one As5+ atom.