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Title: Materials Data on K3Na(SeO4)2 by Materials Project

Abstract

K3Na(SeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent SeO4 tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 3.00 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.22 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SeO4 tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.41 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.65 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Se6+ atom. In the second O2- site, O2-more » is bonded in a distorted linear geometry to one K1+ and one Se6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-8696
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; K3Na(SeO4)2; K-Na-O-Se
OSTI Identifier:
1312589
DOI:
https://doi.org/10.17188/1312589

Citation Formats

The Materials Project. Materials Data on K3Na(SeO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312589.
The Materials Project. Materials Data on K3Na(SeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1312589
The Materials Project. 2020. "Materials Data on K3Na(SeO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1312589. https://www.osti.gov/servlets/purl/1312589. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1312589,
title = {Materials Data on K3Na(SeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Na(SeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent SeO4 tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 3.00 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.22 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SeO4 tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.41 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.65 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Se6+ atom.},
doi = {10.17188/1312589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}