Materials Data on ZnFePO5 by Materials Project

FeZnPO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.32 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, edges with two FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.30 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.37 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zn–O bond distances ranging from 1.93–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zn–O bond distances ranging from 1.95–2.12 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Zn–O bond distances ranging from 1.95–2.16 Å. In the fourth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zn–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with five ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra and corners with three ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–55°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with six ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Zn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one P5+ atom.