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

Title: Materials Data on Cs2NaAsO4 by Materials Project

Abstract

Cs2NaAsO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.61 Å. In the second Cs1+ site, Cs1+ is bonded to seven O2- atoms to form distorted CsO7 hexagonal pyramids that share corners with four equivalent CsO7 hexagonal pyramids, a cornercorner with one AsO4 tetrahedra, edges with four equivalent CsO7 hexagonal pyramids, and edges with three equivalent AsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.13–3.25 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CsO7 hexagonal pyramid and edges with three equivalent CsO7 hexagonal pyramids. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two equivalent Na1+, and one As5+ atom. In themore » second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-8314
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; Cs2NaAsO4; As-Cs-Na-O
OSTI Identifier:
1308032
DOI:
https://doi.org/10.17188/1308032

Citation Formats

The Materials Project. Materials Data on Cs2NaAsO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308032.
The Materials Project. Materials Data on Cs2NaAsO4 by Materials Project. United States. doi:https://doi.org/10.17188/1308032
The Materials Project. 2020. "Materials Data on Cs2NaAsO4 by Materials Project". United States. doi:https://doi.org/10.17188/1308032. https://www.osti.gov/servlets/purl/1308032. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1308032,
title = {Materials Data on Cs2NaAsO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NaAsO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.61 Å. In the second Cs1+ site, Cs1+ is bonded to seven O2- atoms to form distorted CsO7 hexagonal pyramids that share corners with four equivalent CsO7 hexagonal pyramids, a cornercorner with one AsO4 tetrahedra, edges with four equivalent CsO7 hexagonal pyramids, and edges with three equivalent AsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.13–3.25 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CsO7 hexagonal pyramid and edges with three equivalent CsO7 hexagonal pyramids. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two equivalent Na1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one As5+ atom.},
doi = {10.17188/1308032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}