DOI: 10.17188/1705975
title: Materials Data on KFe2P3(O4F3)2 by Materials Project

description: KFe2P3(O4F3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.22 Å. There are a spread of K–F bond distances ranging from 2.79–3.20 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are one shorter (1.99 Å) and one longer (2.02 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are two shorter (2.00 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.98 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.00 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.00 Å. There are three 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 FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of P–O bond distances ranging from 1.51–1.53 Å. The P–F bond length is 1.60 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 FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.61 Å. In the third P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is one shorter (1.48 Å) and one longer (1.50 Å) P–O bond length. There is one shorter (1.56 Å) and one longer (1.58 Å) P–F bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.