Materials Data on NbAgO3 by Materials Project

doi:10.17188/1678042

Title: Materials Data on NbAgO3 by Materials Project

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Abstract

AgNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmc2_1 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. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.42–2.87 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 2.53–2.82 Å. In the third 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 2.49–2.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1203481

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; NbAgO3; Ag-Nb-O

OSTI Identifier:: 1678042

DOI:: https://doi.org/10.17188/1678042

Citation Formats


                    The Materials Project. Materials Data on NbAgO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678042.

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                    The Materials Project. Materials Data on NbAgO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678042

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                    The Materials Project. 2020.  
"Materials Data on NbAgO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678042.  https://www.osti.gov/servlets/purl/1678042. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1678042,

  title        = {Materials Data on NbAgO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmc2_1 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. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.42–2.87 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 2.53–2.82 Å. In the third 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 2.49–2.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a 1-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 Nb5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms.},

  doi          = {10.17188/1678042},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1678042

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Materials Data on NbAgO3 by Materials Project

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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- ismore »« less
Materials Data on NbAgO3 by Materials Project

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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 geometrymore »« less
Materials Data on NbAgO3 by Materials Project

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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. Theremore »« less
Materials Data on NbAgO3 by Materials Project

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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 bondmore »« less
Materials Data on NbAgO3 by Materials Project

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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-more »« less

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