Materials Data on CsTi2P3(O5F2)2 by Materials Project

Abstract

CsTi2P3(O5F2)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. All Cs–O bond lengths are 3.58 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.20 Å. Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with five PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. The Ti–F bond length is 1.84 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 27–28°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 25–27°. All P–O bond lengths are 1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ti4+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti4+ atom.