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Title: Materials Data on NaI3O8 by Materials Project

Abstract

NaO8I3 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.75 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two equivalent I5+ atoms. There are one shorter (1.81 Å) and one longer (2.68 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.85–2.81 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two I5+ atoms. There are one shorter (1.97 Å) and one longer (2.07more » Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559065
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; NaI3O8; I-Na-O
OSTI Identifier:
1270654
DOI:
10.17188/1270654

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaI3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270654.
Persson, Kristin, & Project, Materials. Materials Data on NaI3O8 by Materials Project. United States. doi:10.17188/1270654.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaI3O8 by Materials Project". United States. doi:10.17188/1270654. https://www.osti.gov/servlets/purl/1270654. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270654,
title = {Materials Data on NaI3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaO8I3 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.75 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two equivalent I5+ atoms. There are one shorter (1.81 Å) and one longer (2.68 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.85–2.81 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two I5+ atoms. There are one shorter (1.97 Å) and one longer (2.07 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.},
doi = {10.17188/1270654},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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