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

Title: Materials Data on Na3As7 by Materials Project

Abstract

Na3As7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.98–3.42 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.96–3.30 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.02–3.48 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.98–3.40 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.00–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.48 Å. There are fourteen inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bondedmore » to one Na1+ and three As+0.43- atoms to form distorted corner-sharing AsNaAs3 tetrahedra. There are a spread of As–As bond distances ranging from 2.40–2.54 Å. In the second As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to one Na1+ and three As+0.43- atoms. There are one shorter (2.40 Å) and two longer (2.53 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Na1+ and three As+0.43- atoms. There are one shorter (2.41 Å) and one longer (2.54 Å) As–As bond lengths. In the fourth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Na1+ and three As+0.43- atoms. There are one shorter (2.40 Å) and one longer (2.55 Å) As–As bond lengths. In the fifth As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to two Na1+ and three As+0.43- atoms. The As–As bond length is 2.41 Å. In the sixth As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to two Na1+ and three As+0.43- atoms. The As–As bond length is 2.40 Å. In the seventh As+0.43- site, As+0.43- is bonded in a distorted trigonal bipyramidal geometry to three Na1+ and two As+0.43- atoms. The As–As bond length is 2.43 Å. In the eighth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Na1+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.44–2.46 Å. In the ninth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Na1+ and two As+0.43- atoms. The As–As bond length is 2.46 Å. In the tenth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Na1+ and two As+0.43- atoms. The As–As bond length is 2.46 Å. In the eleventh As+0.43- site, As+0.43- is bonded to three Na1+ and two As+0.43- atoms to form distorted corner-sharing AsNa3As2 trigonal bipyramids. In the twelfth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Na1+ and two As+0.43- atoms. In the thirteenth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to three Na1+ and two As+0.43- atoms. In the fourteenth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Na1+ and three As+0.43- atoms.« less

Publication Date:
Other Number(s):
mp-30233
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; Na3As7; As-Na
OSTI Identifier:
1204645
DOI:
https://doi.org/10.17188/1204645

Citation Formats

The Materials Project. Materials Data on Na3As7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1204645.
The Materials Project. Materials Data on Na3As7 by Materials Project. United States. doi:https://doi.org/10.17188/1204645
The Materials Project. 2017. "Materials Data on Na3As7 by Materials Project". United States. doi:https://doi.org/10.17188/1204645. https://www.osti.gov/servlets/purl/1204645. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1204645,
title = {Materials Data on Na3As7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3As7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.98–3.42 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.96–3.30 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.02–3.48 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.98–3.40 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.00–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.48 Å. There are fourteen inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded to one Na1+ and three As+0.43- atoms to form distorted corner-sharing AsNaAs3 tetrahedra. There are a spread of As–As bond distances ranging from 2.40–2.54 Å. In the second As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to one Na1+ and three As+0.43- atoms. There are one shorter (2.40 Å) and two longer (2.53 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Na1+ and three As+0.43- atoms. There are one shorter (2.41 Å) and one longer (2.54 Å) As–As bond lengths. In the fourth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Na1+ and three As+0.43- atoms. There are one shorter (2.40 Å) and one longer (2.55 Å) As–As bond lengths. In the fifth As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to two Na1+ and three As+0.43- atoms. The As–As bond length is 2.41 Å. In the sixth As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to two Na1+ and three As+0.43- atoms. The As–As bond length is 2.40 Å. In the seventh As+0.43- site, As+0.43- is bonded in a distorted trigonal bipyramidal geometry to three Na1+ and two As+0.43- atoms. The As–As bond length is 2.43 Å. In the eighth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Na1+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.44–2.46 Å. In the ninth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Na1+ and two As+0.43- atoms. The As–As bond length is 2.46 Å. In the tenth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Na1+ and two As+0.43- atoms. The As–As bond length is 2.46 Å. In the eleventh As+0.43- site, As+0.43- is bonded to three Na1+ and two As+0.43- atoms to form distorted corner-sharing AsNa3As2 trigonal bipyramids. In the twelfth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Na1+ and two As+0.43- atoms. In the thirteenth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to three Na1+ and two As+0.43- atoms. In the fourteenth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Na1+ and three As+0.43- atoms.},
doi = {10.17188/1204645},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}