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Title: Materials Data on NaLa4I7N2 by Materials Project

Abstract

NaLa4N2I7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.08–3.51 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.19–3.40 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and five I1- atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.28–3.85 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both La–N bond lengthsmore » are 2.38 Å. There are a spread of La–I bond distances ranging from 3.27–3.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. In the second N3- site, N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three La3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the seventh I1- site, I1- is bonded in a 5-coordinate geometry to one Na1+ and four La3+ atoms.« less

Publication Date:
Other Number(s):
mp-569580
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; NaLa4I7N2; I-La-N-Na
OSTI Identifier:
1275165
DOI:
https://doi.org/10.17188/1275165

Citation Formats

The Materials Project. Materials Data on NaLa4I7N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275165.
The Materials Project. Materials Data on NaLa4I7N2 by Materials Project. United States. doi:https://doi.org/10.17188/1275165
The Materials Project. 2020. "Materials Data on NaLa4I7N2 by Materials Project". United States. doi:https://doi.org/10.17188/1275165. https://www.osti.gov/servlets/purl/1275165. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1275165,
title = {Materials Data on NaLa4I7N2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLa4N2I7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.08–3.51 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.19–3.40 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and five I1- atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.28–3.85 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both La–N bond lengths are 2.38 Å. There are a spread of La–I bond distances ranging from 3.27–3.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. In the second N3- site, N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three La3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the seventh I1- site, I1- is bonded in a 5-coordinate geometry to one Na1+ and four La3+ atoms.},
doi = {10.17188/1275165},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}