Materials Data on Cs2Fe2P3O8F7 by Materials Project

Abstract

Cs2Fe2P3O8F7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four O2- and eight F1- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.68 Å. There are a spread of Cs–F bond distances ranging from 3.15–3.58 Å. Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There is one shorter (1.89 Å) and one longer (2.04 Å) Fe–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 45°. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.57 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Fe3+, and one P5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Fe3+ atom.