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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb2ZnO6 by Materials Project

ZnNb2O6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.34 Å. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nb5+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Zn4O9 by Materials Project

Zn4Nb2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with six equivalent ZnO6 octahedra and a faceface with one NbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are three shorter (1.91 Å) and three longer (2.19 Å) Nb–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids and edges with three equivalent ZnO6 octahedra. There are three shorter (2.09 Å) and three longer (2.20 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.00 Å) and three longer (2.43 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing ONb2Zn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Zn3O8 by Materials Project

Zn3Nb2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZnO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Zn–O bond distances ranging from 2.11–2.19 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded to one Nb5+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing ONbZn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗