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Title: Materials Data on NbAgO3 by Materials Project

Abstract

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.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5537
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NbAgO3; Ag-Nb-O
OSTI Identifier:
1267617
DOI:
10.17188/1267617

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NbAgO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267617.
Persson, Kristin, & Project, Materials. Materials Data on NbAgO3 by Materials Project. United States. doi:10.17188/1267617.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NbAgO3 by Materials Project". United States. doi:10.17188/1267617. https://www.osti.gov/servlets/purl/1267617. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267617,
title = {Materials Data on NbAgO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {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.},
doi = {10.17188/1267617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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