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Title: Materials Data on NbAgO3 by Materials Project

Abstract

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.

Publication Date:
Other Number(s):
mp-1220387
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:
1667113
DOI:
https://doi.org/10.17188/1667113

Citation Formats

The Materials Project. Materials Data on NbAgO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667113.
The Materials Project. Materials Data on NbAgO3 by Materials Project. United States. doi:https://doi.org/10.17188/1667113
The Materials Project. 2020. "Materials Data on NbAgO3 by Materials Project". United States. doi:https://doi.org/10.17188/1667113. https://www.osti.gov/servlets/purl/1667113. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1667113,
title = {Materials Data on NbAgO3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1667113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}