DOI: 10.17188/1285418
title: Materials Data on Nb3ZnFe3(O6F)2 by Materials Project

description: Nb3Fe3Zn(O6F)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent FeO4F trigonal bipyramids and edges with two equivalent ZnO4F square pyramids. There are a spread of Nb–O bond distances ranging from 1.91–2.15 Å. In the third Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.84–2.11 Å. The Nb–F bond length is 2.07 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and one F1- atom to form distorted FeO4F trigonal bipyramids that share corners with four equivalent NbO6 octahedra and corners with two equivalent ZnO4F square pyramids. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Fe–O bond distances ranging from 1.88–2.13 Å. The Fe–F bond length is 2.01 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Fe–O bond distances ranging from 1.86–2.15 Å. The Fe–F bond length is 2.08 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Fe–O bond distances ranging from 1.90–2.33 Å. The Fe–F bond length is 2.01 Å. Zn2+ is bonded to four O2- and one F1- atom to form ZnO4F square pyramids that share corners with two equivalent FeO4F trigonal bipyramids and edges with two equivalent NbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.08 Å. The Zn–F bond length is 2.13 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Fe3+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+, one Fe3+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+, one Fe3+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+, one Fe3+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Fe3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Fe3+ atom.