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Title: Materials Data on Na5SiAs3 by Materials Project

Abstract

Na5SiAs3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 2.95–3.50 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.39 Å. In the third Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with two equivalent SiAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, edges with two equivalent SiAs4 tetrahedra, edges with four NaAs4 tetrahedra, and an edgeedge with one NaAs5 trigonal bipyramid. There are a spread of Na–As bond distances ranging from 3.10–3.43 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent NaAs4 tetrahedra, corners with five equivalent SiAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–Asmore » bond distances ranging from 2.98–3.12 Å. In the fifth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent SiAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.95–2.99 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with eight NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Si–As bond distances ranging from 2.39–2.47 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Si4+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Si4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to seven Na1+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-18139
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; Na5SiAs3; As-Na-Si
OSTI Identifier:
1192926
DOI:
https://doi.org/10.17188/1192926

Citation Formats

The Materials Project. Materials Data on Na5SiAs3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192926.
The Materials Project. Materials Data on Na5SiAs3 by Materials Project. United States. doi:https://doi.org/10.17188/1192926
The Materials Project. 2020. "Materials Data on Na5SiAs3 by Materials Project". United States. doi:https://doi.org/10.17188/1192926. https://www.osti.gov/servlets/purl/1192926. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192926,
title = {Materials Data on Na5SiAs3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5SiAs3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 2.95–3.50 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.39 Å. In the third Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with two equivalent SiAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, edges with two equivalent SiAs4 tetrahedra, edges with four NaAs4 tetrahedra, and an edgeedge with one NaAs5 trigonal bipyramid. There are a spread of Na–As bond distances ranging from 3.10–3.43 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent NaAs4 tetrahedra, corners with five equivalent SiAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.98–3.12 Å. In the fifth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent SiAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.95–2.99 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with eight NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Si–As bond distances ranging from 2.39–2.47 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Si4+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Si4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to seven Na1+ and one Si4+ atom.},
doi = {10.17188/1192926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}