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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbAgO3 by Materials Project

AgNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. Ag1+ is bonded to twelve equivalent O2- atoms to form AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Ag–O bond lengths are 2.85 Å. O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3AgO8 by Materials Project

AgNb3O8 crystallizes in the orthorhombic Ibam 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 NbO8 hexagonal bipyramids, corners with two equivalent NbO7 pentagonal bipyramids, edges with two equivalent NbO8 hexagonal bipyramids, and edges with two equivalent NbO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.40 Å. In the second Nb5+ site, Nb5+ is bonded to eight O2- atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent NbO7 pentagonal bipyramids, edges with two equivalent NbO8 hexagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. There are four shorter (2.11 Å) and four longer (2.12 Å) Nb–O bond lengths. Ag1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.79 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAgO3 by Materials Project

AgNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–31°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and three equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAgO3 by Materials Project

AgNbO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (1.96 Å) and four longer (2.06 Å) Nb–O bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Ag–O bond lengths are 2.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Nb5+ and two Ag1+ atoms to form a mixture of distorted edge and corner-sharing ONb2Ag2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Nb5+ and two Ag1+ atoms to form a mixture of distorted edge and corner-sharing ONb2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
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 NbAgO3 by Materials Project

AgNbO3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. Ag1+ is bonded to twelve O2- atoms to form distorted AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.56–3.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and four equivalent Ag1+ atoms.

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↗
DOE OSTI2020

Materials Data on NbAgO3 by Materials Project

AgNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ag–O bond distances ranging from 2.59–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and four Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗