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Title: Materials Data on K3NaCr2O8 by Materials Project

Abstract

K3Na(CrO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.60–3.32 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.29 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.41 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the third O2- site, O2- is bondedmore » in a 1-coordinate geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom.« less

Publication Date:
Other Number(s):
mp-1180870
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; K3NaCr2O8; Cr-K-Na-O
OSTI Identifier:
1664259
DOI:
https://doi.org/10.17188/1664259

Citation Formats

The Materials Project. Materials Data on K3NaCr2O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664259.
The Materials Project. Materials Data on K3NaCr2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1664259
The Materials Project. 2020. "Materials Data on K3NaCr2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1664259. https://www.osti.gov/servlets/purl/1664259. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1664259,
title = {Materials Data on K3NaCr2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Na(CrO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.60–3.32 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.29 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.41 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom.},
doi = {10.17188/1664259},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}