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Title: Materials Data on Na4I2O by Materials Project

Abstract

Na4OI2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent I1- atoms. The Na–O bond length is 2.30 Å. There are one shorter (3.29 Å) and four longer (3.33 Å) Na–I bond lengths. In the second Na1+ site, Na1+ is bonded in a linear geometry to two equivalent O2- and four equivalent I1- atoms. Both Na–O bond lengths are 2.35 Å. All Na–I bond lengths are 3.41 Å. O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded in a 9-coordinate geometry to nine Na1+ atoms.

Publication Date:
Other Number(s):
mp-22937
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; Na4I2O; I-Na-O
OSTI Identifier:
1199098
DOI:
10.17188/1199098

Citation Formats

The Materials Project. Materials Data on Na4I2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199098.
The Materials Project. Materials Data on Na4I2O by Materials Project. United States. doi:10.17188/1199098.
The Materials Project. 2020. "Materials Data on Na4I2O by Materials Project". United States. doi:10.17188/1199098. https://www.osti.gov/servlets/purl/1199098. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199098,
title = {Materials Data on Na4I2O by Materials Project},
author = {The Materials Project},
abstractNote = {Na4OI2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent I1- atoms. The Na–O bond length is 2.30 Å. There are one shorter (3.29 Å) and four longer (3.33 Å) Na–I bond lengths. In the second Na1+ site, Na1+ is bonded in a linear geometry to two equivalent O2- and four equivalent I1- atoms. Both Na–O bond lengths are 2.35 Å. All Na–I bond lengths are 3.41 Å. O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded in a 9-coordinate geometry to nine Na1+ atoms.},
doi = {10.17188/1199098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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