Materials Data on TlP(HO2)2 by Materials Project

Abstract

TlH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.38 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom.