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DOE OSTI2020

Materials Data on Nb4Ag2O11 by Materials Project

Ag2Nb4O11 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Nb–O bond distances ranging from 1.89–2.36 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.60–2.85 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.54 Å) and three longer (2.75 Å) Ag–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Ag2O11 by Materials Project

Ag2Nb4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–O bond distances ranging from 2.00–2.44 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. All Nb–O bond lengths are 2.02 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.61–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Nb5+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Ag2O11 by Materials Project

Ag2Nb4O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.50 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.51 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted corner-sharing NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Nb–O bond distances ranging from 1.90–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.57–2.89 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.59–2.94 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Ag1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗