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Title: Materials Data on NaGaO2 by Materials Project

Abstract

NaGaO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with eight GaO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site,more » O2- is bonded to two equivalent Na1+ and two Ga3+ atoms to form distorted corner-sharing ONa2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-557154
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; NaGaO2; Ga-Na-O
OSTI Identifier:
1269721
DOI:
https://doi.org/10.17188/1269721

Citation Formats

The Materials Project. Materials Data on NaGaO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269721.
The Materials Project. Materials Data on NaGaO2 by Materials Project. United States. doi:https://doi.org/10.17188/1269721
The Materials Project. 2020. "Materials Data on NaGaO2 by Materials Project". United States. doi:https://doi.org/10.17188/1269721. https://www.osti.gov/servlets/purl/1269721. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269721,
title = {Materials Data on NaGaO2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaGaO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with eight GaO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two Ga3+ atoms to form distorted corner-sharing ONa2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1269721},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}