Materials Data on SrTl2(PO3)4 by Materials Project

Abstract

SrTl2(PO3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.72 Å) Sr–O bond lengths. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.91–3.43 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Tl1+, and one P5+ atom.