DOI: 10.17188/1697900
title: Materials Data on Ta3ZnFe3(O6F)2 by Materials Project

description: Ta3Fe3Zn(O6F)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Ta3Fe3Zn(O6F)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four equivalent ZnO5 square pyramids, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ta–O bond distances ranging from 1.86–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with two equivalent ZnO5 square pyramids and corners with two equivalent TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.77–1.92 Å. In the third Ta5+ site, Ta5+ is bonded to five O2- and one F1- atom to form TaO5F octahedra that share corners with eight FeO6 octahedra and edges with two equivalent TaO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ta–O bond distances ranging from 1.83–2.06 Å. The Ta–F bond length is 2.24 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and one F1- atom to form FeO3F tetrahedra that share corners with four equivalent FeO4F2 octahedra and corners with two equivalent FeO3F tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.90 Å) and one longer (1.94 Å) Fe–O bond length. The Fe–F bond length is 1.79 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with four equivalent TaO5F octahedra, corners with four equivalent FeO3F tetrahedra, and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. Both Fe–F bond lengths are 2.22 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four equivalent TaO6 octahedra, corners with two equivalent TaO4 tetrahedra, and edges with two equivalent ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Zn–O bond distances ranging from 2.02–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom.