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Title: Materials Data on Na3AsO4 by Materials Project

Abstract

Na3AsO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.39 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve NaO4 tetrahedra. All As–O bond lengths are 1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the third O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3Asmore » tetrahedra.« less

Publication Date:
Other Number(s):
mp-756044
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; Na3AsO4; As-Na-O
OSTI Identifier:
1290329
DOI:
10.17188/1290329

Citation Formats

The Materials Project. Materials Data on Na3AsO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290329.
The Materials Project. Materials Data on Na3AsO4 by Materials Project. United States. doi:10.17188/1290329.
The Materials Project. 2020. "Materials Data on Na3AsO4 by Materials Project". United States. doi:10.17188/1290329. https://www.osti.gov/servlets/purl/1290329. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1290329,
title = {Materials Data on Na3AsO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3AsO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.39 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve NaO4 tetrahedra. All As–O bond lengths are 1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the third O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra.},
doi = {10.17188/1290329},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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