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Title: Materials Data on Na5AsO5 by Materials Project

Abstract

Na5AsO5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent AsO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.51 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra, corners with three equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with three equivalent NaO4 trigonal pyramids, an edgeedge with one AsO4 tetrahedra, and edges with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances rangingmore » from 2.31–2.63 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO5 trigonal bipyramids. All As–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one As5+ atom. In the second O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted ONa3As tetrahedra that share corners with three equivalent ONa6 octahedra, corners with three equivalent ONa4As trigonal bipyramids, and an edgeedge with one ONa4As trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–69°. In the third O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with two equivalent ONa6 octahedra, corners with three equivalent ONa3As tetrahedra, corners with two equivalent ONa4As trigonal bipyramids, and an edgeedge with one ONa4As trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fourth O2- site, O2- is bonded to four equivalent Na1+ and one As5+ atom to form distorted ONa4As trigonal bipyramids that share corners with two equivalent ONa6 octahedra, corners with three equivalent ONa3As tetrahedra, an edgeedge with one ONa6 octahedra, an edgeedge with one ONa3As tetrahedra, and edges with two equivalent ONa4As trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°.« less

Authors:
Publication Date:
Other Number(s):
mp-17816
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; Na5AsO5; As-Na-O
OSTI Identifier:
1192711
DOI:
https://doi.org/10.17188/1192711

Citation Formats

The Materials Project. Materials Data on Na5AsO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192711.
The Materials Project. Materials Data on Na5AsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1192711
The Materials Project. 2020. "Materials Data on Na5AsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1192711. https://www.osti.gov/servlets/purl/1192711. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1192711,
title = {Materials Data on Na5AsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5AsO5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent AsO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.51 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra, corners with three equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with three equivalent NaO4 trigonal pyramids, an edgeedge with one AsO4 tetrahedra, and edges with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO5 trigonal bipyramids. All As–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one As5+ atom. In the second O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted ONa3As tetrahedra that share corners with three equivalent ONa6 octahedra, corners with three equivalent ONa4As trigonal bipyramids, and an edgeedge with one ONa4As trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–69°. In the third O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with two equivalent ONa6 octahedra, corners with three equivalent ONa3As tetrahedra, corners with two equivalent ONa4As trigonal bipyramids, and an edgeedge with one ONa4As trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fourth O2- site, O2- is bonded to four equivalent Na1+ and one As5+ atom to form distorted ONa4As trigonal bipyramids that share corners with two equivalent ONa6 octahedra, corners with three equivalent ONa3As tetrahedra, an edgeedge with one ONa6 octahedra, an edgeedge with one ONa3As tetrahedra, and edges with two equivalent ONa4As trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°.},
doi = {10.17188/1192711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}