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Title: Materials Data on Na5IO6 by Materials Project

Abstract

Na5IO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent IO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.33 Å) and two longermore » (2.82 Å) Na–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to five Na and one I atom to form a mixture of distorted edge and corner-sharing ONa5I octahedra. The corner-sharing octahedra tilt angles range from 0–16°. The O–I bond length is 1.94 Å. In the second O site, O is bonded to five Na and one I atom to form a mixture of distorted edge and corner-sharing ONa5I octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The O–I bond length is 1.92 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.« less

Publication Date:
Other Number(s):
mp-1210180
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; Na5IO6; I-Na-O
OSTI Identifier:
1711102
DOI:
https://doi.org/10.17188/1711102

Citation Formats

The Materials Project. Materials Data on Na5IO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711102.
The Materials Project. Materials Data on Na5IO6 by Materials Project. United States. doi:https://doi.org/10.17188/1711102
The Materials Project. 2020. "Materials Data on Na5IO6 by Materials Project". United States. doi:https://doi.org/10.17188/1711102. https://www.osti.gov/servlets/purl/1711102. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1711102,
title = {Materials Data on Na5IO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5IO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent IO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.33 Å) and two longer (2.82 Å) Na–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to five Na and one I atom to form a mixture of distorted edge and corner-sharing ONa5I octahedra. The corner-sharing octahedra tilt angles range from 0–16°. The O–I bond length is 1.94 Å. In the second O site, O is bonded to five Na and one I atom to form a mixture of distorted edge and corner-sharing ONa5I octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The O–I bond length is 1.92 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1711102},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}