DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na2Cu(ICl)2 by Materials Project

Abstract

Na2Cu(ICl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent I1- and four Cl1- atoms to form a mixture of edge and corner-sharing NaI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–I bond lengths are 3.36 Å. All Na–Cl bond lengths are 2.67 Å. Cu2+ is bonded in a square co-planar geometry to four I1- atoms. All Cu–I bond lengths are 2.67 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. In the second I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. Both I–Na bond lengths are 3.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.

Publication Date:
Other Number(s):
mp-1147764
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; Na2Cu(ICl)2; Cl-Cu-I-Na
OSTI Identifier:
1744799
DOI:
https://doi.org/10.17188/1744799

Citation Formats

The Materials Project. Materials Data on Na2Cu(ICl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744799.
The Materials Project. Materials Data on Na2Cu(ICl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1744799
The Materials Project. 2020. "Materials Data on Na2Cu(ICl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1744799. https://www.osti.gov/servlets/purl/1744799. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744799,
title = {Materials Data on Na2Cu(ICl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Cu(ICl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent I1- and four Cl1- atoms to form a mixture of edge and corner-sharing NaI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–I bond lengths are 3.36 Å. All Na–Cl bond lengths are 2.67 Å. Cu2+ is bonded in a square co-planar geometry to four I1- atoms. All Cu–I bond lengths are 2.67 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. In the second I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. Both I–Na bond lengths are 3.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.},
doi = {10.17188/1744799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}