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DOE OSTI2020

Materials Data on BaNb4(FeO7)2 by Materials Project

BaNb4(FeO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 3.07–3.45 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Nb–O bond distances ranging from 1.83–1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Nb–O bond distances ranging from 1.83–1.92 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 six NbO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaNb4(FeO7)2 by Materials Project

BaNb4(FeO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Nb–O bond distances ranging from 1.85–1.95 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Nb–O bond distances ranging from 1.84–1.95 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗