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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V6Zn(FeO6)4 by Materials Project

V6Zn(FeO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–63°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with six VO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with six VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 2.04–2.21 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one V and one Zn atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one V and one Fe atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Fe atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one V, one Fe, and one Zn atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one V and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Zn2FeO11 by Materials Project

Zn2FeV3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–1.98 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three equivalent VO4 tetrahedra, and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 2.03–2.14 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one V5+, one Fe3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3ZnFe2O11 by Materials Project

V3Fe2ZnO11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–72°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, a cornercorner with one VO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent ZnO6 octahedra, and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with three equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one ZnO6 octahedra, an edgeedge with one VO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.06–2.32 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six VO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.46 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Fe+2.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe+2.50+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe+2.50+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Fe+2.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe+2.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Fe+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe+2.50+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6Zn3(FeO6)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗