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Title: Materials Data on NaAsO3 by Materials Project

Abstract

NaAsO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five AsO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with five AsO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six AsO4 tetrahedra and edges with six NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles rangemore » from 11–62°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NaO6 octahedra and corners with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of As–O bond distances ranging from 1.67–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NaO6 octahedra and corners with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of As–O bond distances ranging from 1.66–1.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the fifth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-17868
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; NaAsO3; As-Na-O
OSTI Identifier:
1192741
DOI:
https://doi.org/10.17188/1192741

Citation Formats

The Materials Project. Materials Data on NaAsO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192741.
The Materials Project. Materials Data on NaAsO3 by Materials Project. United States. doi:https://doi.org/10.17188/1192741
The Materials Project. 2020. "Materials Data on NaAsO3 by Materials Project". United States. doi:https://doi.org/10.17188/1192741. https://www.osti.gov/servlets/purl/1192741. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1192741,
title = {Materials Data on NaAsO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAsO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five AsO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with five AsO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six AsO4 tetrahedra and edges with six NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NaO6 octahedra and corners with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of As–O bond distances ranging from 1.67–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NaO6 octahedra and corners with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of As–O bond distances ranging from 1.66–1.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the fifth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one As5+ atom.},
doi = {10.17188/1192741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}