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

Title: Materials Data on KNa4GaO4 by Materials Project

Abstract

KNa4GaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.84 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with three equivalent NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances rangingmore » from 2.30–2.42 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four NaO4 tetrahedra and edges with two NaO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.91 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Na1+, and one Ga3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form corner-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 48–70°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ga3+ atom.« less

Publication Date:
Other Number(s):
mp-14428
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; KNa4GaO4; Ga-K-Na-O
OSTI Identifier:
1190671
DOI:
10.17188/1190671

Citation Formats

The Materials Project. Materials Data on KNa4GaO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190671.
The Materials Project. Materials Data on KNa4GaO4 by Materials Project. United States. doi:10.17188/1190671.
The Materials Project. 2020. "Materials Data on KNa4GaO4 by Materials Project". United States. doi:10.17188/1190671. https://www.osti.gov/servlets/purl/1190671. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1190671,
title = {Materials Data on KNa4GaO4 by Materials Project},
author = {The Materials Project},
abstractNote = {KNa4GaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.84 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with three equivalent NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.42 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four NaO4 tetrahedra and edges with two NaO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.91 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Na1+, and one Ga3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form corner-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 48–70°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ga3+ atom.},
doi = {10.17188/1190671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: