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Title: Materials Data on NaNd(SO4)2 by Materials Project

Abstract

NaNd(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.74 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.66 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded inmore » a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-6455
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaNd(SO4)2; Na-Nd-O-S
OSTI Identifier:
1280549
DOI:
https://doi.org/10.17188/1280549

Citation Formats

The Materials Project. Materials Data on NaNd(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280549.
The Materials Project. Materials Data on NaNd(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1280549
The Materials Project. 2020. "Materials Data on NaNd(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1280549. https://www.osti.gov/servlets/purl/1280549. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1280549,
title = {Materials Data on NaNd(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNd(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.74 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.66 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom.},
doi = {10.17188/1280549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}