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Title: Materials Data on KNaLi2(SO4)2 by Materials Project

Abstract

Li2NaK(SO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.03 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four SO4 tetrahedra. There is two shorter (1.95 Å) and two longer (2.02 Å) Li–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three LiO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ ismore » bonded to four O2- atoms to form SO4 tetrahedra that share corners with five LiO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Li1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-14484
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; KNaLi2(SO4)2; K-Li-Na-O-S
OSTI Identifier:
1190697
DOI:
https://doi.org/10.17188/1190697

Citation Formats

The Materials Project. Materials Data on KNaLi2(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190697.
The Materials Project. Materials Data on KNaLi2(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1190697
The Materials Project. 2020. "Materials Data on KNaLi2(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1190697. https://www.osti.gov/servlets/purl/1190697. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1190697,
title = {Materials Data on KNaLi2(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2NaK(SO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.03 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four SO4 tetrahedra. There is two shorter (1.95 Å) and two longer (2.02 Å) Li–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three LiO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five LiO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Li1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S6+ atom.},
doi = {10.17188/1190697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}