Title: Materials Data on Zn5Fe3(P3O14)2 by Materials Project

Abstract

Fe3Zn5(P3O14)2 crystallizes in the triclinic P1 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 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 1.94–2.14 Å. In the second Fe site, 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 1.95–2.11 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 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 Fe–O bond distances ranging from 1.95–2.14 Å. There are five 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 ZnO5more » trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 1.92–2.05 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 1.92–2.07 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, and edges with two FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.13 Å. In the fourth 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 2.03–2.14 Å. In the fifth 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 FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.32 Å. There are six 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 ZnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with two 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 43–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 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 ZnO4 tetrahedra, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two ZnO4 tetrahedra, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the second O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Fe, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Zn 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 bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Fe atom. In the twelfth O site, O is bonded in a single-bond geometry to one Fe atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Zn atom. In the twentieth O site, O is bonded in a single-bond geometry to one Fe atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Fe, one Zn, and one P atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.« less

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-1216364

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Fe-O-P-Zn; Zn5Fe3(P3O14)2; crystal structure

OSTI Identifier:

1704138

DOI:

https://doi.org/10.17188/1704138