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Title: Materials Data on NaAsSe2 by Materials Project

Abstract

NaAsSe2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Na–Se bond distances ranging from 2.98–3.18 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Na–Se bond distances ranging from 2.98–3.20 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.51 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a see-saw-like geometry to two Na1+ and two equivalent As3+ atoms. In the second Se2- site, Se2- is bondedmore » to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SeNa4As square pyramids. In the third Se2- site, Se2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SeNa4As square pyramids. In the fourth Se2- site, Se2- is bonded in a see-saw-like geometry to two Na1+ and two equivalent As3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-27374
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; NaAsSe2; As-Na-Se
OSTI Identifier:
1201589
DOI:
https://doi.org/10.17188/1201589

Citation Formats

The Materials Project. Materials Data on NaAsSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201589.
The Materials Project. Materials Data on NaAsSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1201589
The Materials Project. 2020. "Materials Data on NaAsSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1201589. https://www.osti.gov/servlets/purl/1201589. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201589,
title = {Materials Data on NaAsSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAsSe2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Na–Se bond distances ranging from 2.98–3.18 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Na–Se bond distances ranging from 2.98–3.20 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.51 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a see-saw-like geometry to two Na1+ and two equivalent As3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SeNa4As square pyramids. In the third Se2- site, Se2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SeNa4As square pyramids. In the fourth Se2- site, Se2- is bonded in a see-saw-like geometry to two Na1+ and two equivalent As3+ atoms.},
doi = {10.17188/1201589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}