DOI: 10.17188/1686743
title: Materials Data on Zn4Fe5(P3O14)2 by Materials Project

description: Fe5Zn4(P3O14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with five PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.23 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.64–2.24 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.77–2.18 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.26 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Zn–O bond distances ranging from 1.89–2.09 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Fe, one Zn, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Fe, one Zn, and one P atom. In the ninth O site, O is bonded in a trigonal planar geometry to one Fe, one Zn, and one P atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Fe, one Zn, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one P atom. In the thirteenth O site, O is bonded in a water-like geometry to two Fe atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Fe atom.