DOI: 10.17188/1741713
title: Materials Data on ZnFe2(PO4)2 by Materials Project

description: Fe2Zn(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.17 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.17 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.09–2.51 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.17 Å. In the sixth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with four PO4 tetrahedra and corners with two FeO5 trigonal bipyramids. There are two shorter (1.99 Å) and two longer (2.04 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with four PO4 tetrahedra and corners with two FeO5 trigonal bipyramids. There are two shorter (1.99 Å) and two longer (2.04 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.09–2.49 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.11 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.10 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.54 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.54 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 38–61°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three FeO5 trigonal bipyramids, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–61°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three FeO5 trigonal bipyramids, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–61°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 38–61°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three FeO5 trigonal bipyramids, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three FeO5 trigonal bipyramids, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe2+, one Zn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom.