DOI: 10.17188/1727719
title: Materials Data on V4Fe2HO12 by Materials Project

description: V4Fe2HO12 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the second V+4.25+ site, V+4.25+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the third V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the fourth V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of V–O bond distances ranging from 1.75–2.06 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Fe–O bond distances ranging from 1.92–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.36 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.25+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.25+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.25+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.25+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.25+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.25+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.25+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.25+, one Fe3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.25+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.25+ and one Fe3+ atom.