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Title: Materials Data on Na5NbO5 by Materials Project

Abstract

Na5NbO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with six NaO5 square pyramids, corners with two equivalent NbO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with three NaO5 square pyramids, an edgeedge with one NbO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 square pyramids, corners with three equivalent NbO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, an edgeedge with one NbO5 trigonal bipyramid, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one NbO5 trigonal bipyramid, corners withmore » four equivalent NaO4 trigonal pyramids, edges with four equivalent NaO5 square pyramids, edges with two equivalent NbO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with seven NaO5 square pyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.92–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form distorted ONa5Nb octahedra that share corners with four equivalent ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with four equivalent ONa5Nb octahedra, and edges with four equivalent ONa4Nb square pyramids. The corner-sharing octahedra tilt angles range from 15–30°. In the second O2- site, O2- is bonded to four Na1+ and one Nb5+ atom to form distorted ONa4Nb square pyramids that share corners with three ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with six ONa5Nb octahedra, and an edgeedge with one ONa4Nb square pyramid. The corner-sharing octahedra tilt angles range from 31–69°. In the third O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form distorted ONa5Nb octahedra that share corners with four ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with four ONa5Nb octahedra, and edges with four equivalent ONa4Nb square pyramids. The corner-sharing octahedra tilt angles range from 9–31°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5477
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; Na5NbO5; Na-Nb-O
OSTI Identifier:
1267315
DOI:
10.17188/1267315

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na5NbO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267315.
Persson, Kristin, & Project, Materials. Materials Data on Na5NbO5 by Materials Project. United States. doi:10.17188/1267315.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na5NbO5 by Materials Project". United States. doi:10.17188/1267315. https://www.osti.gov/servlets/purl/1267315. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267315,
title = {Materials Data on Na5NbO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na5NbO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with six NaO5 square pyramids, corners with two equivalent NbO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with three NaO5 square pyramids, an edgeedge with one NbO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 square pyramids, corners with three equivalent NbO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, an edgeedge with one NbO5 trigonal bipyramid, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one NbO5 trigonal bipyramid, corners with four equivalent NaO4 trigonal pyramids, edges with four equivalent NaO5 square pyramids, edges with two equivalent NbO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with seven NaO5 square pyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.92–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form distorted ONa5Nb octahedra that share corners with four equivalent ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with four equivalent ONa5Nb octahedra, and edges with four equivalent ONa4Nb square pyramids. The corner-sharing octahedra tilt angles range from 15–30°. In the second O2- site, O2- is bonded to four Na1+ and one Nb5+ atom to form distorted ONa4Nb square pyramids that share corners with three ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with six ONa5Nb octahedra, and an edgeedge with one ONa4Nb square pyramid. The corner-sharing octahedra tilt angles range from 31–69°. In the third O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form distorted ONa5Nb octahedra that share corners with four ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with four ONa5Nb octahedra, and edges with four equivalent ONa4Nb square pyramids. The corner-sharing octahedra tilt angles range from 9–31°.},
doi = {10.17188/1267315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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