DOI: 10.17188/1309822
title: Materials Data on KFe3(PO6)2 by Materials Project

description: KFe3(PO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.23 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.73–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.77–2.17 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.78–2.16 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.74–2.16 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Fe atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Fe atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Fe, and one P atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Fe, and one P atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Fe, and one P atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.