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Title: Materials Data on NbAgO3 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-1203481
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:
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.
The Materials Project. Materials Data on NbAgO3 by Materials Project. United States. doi:https://doi.org/10.17188/1678042
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
@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}
}