DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NaNb2AsO8 by Materials Project

Abstract

NaNb2AsO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.79 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.77–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.15 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are eightmore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb5+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb5+, and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-560032
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; NaNb2AsO8; As-Na-Nb-O
OSTI Identifier:
1271229
DOI:
https://doi.org/10.17188/1271229

Citation Formats

The Materials Project. Materials Data on NaNb2AsO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271229.
The Materials Project. Materials Data on NaNb2AsO8 by Materials Project. United States. doi:https://doi.org/10.17188/1271229
The Materials Project. 2020. "Materials Data on NaNb2AsO8 by Materials Project". United States. doi:https://doi.org/10.17188/1271229. https://www.osti.gov/servlets/purl/1271229. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1271229,
title = {Materials Data on NaNb2AsO8 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNb2AsO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.79 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.77–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.15 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb5+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb5+, and one As5+ atom.},
doi = {10.17188/1271229},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}