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Title: Materials Data on NaCl by Materials Project

Abstract

NaCl is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are two shorter (2.87 Å) and four longer (2.88 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are four shorter (2.87 Å) and two longer (2.89 Å) Na–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°.

Authors:
Publication Date:
Other Number(s):
mp-1120767
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; NaCl; Cl-Na
OSTI Identifier:
1733441
DOI:
https://doi.org/10.17188/1733441

Citation Formats

The Materials Project. Materials Data on NaCl by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1733441.
The Materials Project. Materials Data on NaCl by Materials Project. United States. doi:https://doi.org/10.17188/1733441
The Materials Project. 2018. "Materials Data on NaCl by Materials Project". United States. doi:https://doi.org/10.17188/1733441. https://www.osti.gov/servlets/purl/1733441. Pub date:Mon Oct 29 00:00:00 EDT 2018
@article{osti_1733441,
title = {Materials Data on NaCl by Materials Project},
author = {The Materials Project},
abstractNote = {NaCl is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are two shorter (2.87 Å) and four longer (2.88 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are four shorter (2.87 Å) and two longer (2.89 Å) Na–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge, face, and corner-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°.},
doi = {10.17188/1733441},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {10}
}