DOI: 10.17188/1700814
title: Materials Data on CaFe12(PO6)8 by Materials Project

description: CaFe12(PO6)8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.55 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.56 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.34 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.75–2.17 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.23 Å. In the fifth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.24 Å. In the sixth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and faces with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.18 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 two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. 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 two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. 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 33–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 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 32–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one O atom. The O–O bond length is 1.31 Å. In the tenth O site, O is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.36 Å) and one longer (1.38 Å) O–O bond length. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. 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 1-coordinate geometry to two Fe and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the twentieth O site, O is bonded in a T-shaped geometry to two Fe and one O atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one O atom. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one O atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom.