DOI: 10.17188/1653883
title: Materials Data on Zn3FeP3O14 by Materials Project

description: FeZn3P3O14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.12 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the third 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, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.18 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 a cornercorner with one FeO6 octahedra, corners with three equivalent ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 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, corners with two equivalent ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Zn and one P atom. In the second O site, O is bonded in a single-bond geometry to one Zn atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn 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 single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Zn and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom.