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Title: Materials Data on Na2InCuCl6 by Materials Project

Abstract

Na2CuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent CuCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Na–Cl bond lengths are 3.56 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.47 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Cu1+, and one In3+ atom.

Publication Date:
Other Number(s):
mp-1111118
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; Na2InCuCl6; Cl-Cu-In-Na
OSTI Identifier:
1744066
DOI:
https://doi.org/10.17188/1744066

Citation Formats

The Materials Project. Materials Data on Na2InCuCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744066.
The Materials Project. Materials Data on Na2InCuCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1744066
The Materials Project. 2020. "Materials Data on Na2InCuCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1744066. https://www.osti.gov/servlets/purl/1744066. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744066,
title = {Materials Data on Na2InCuCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2CuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent CuCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Na–Cl bond lengths are 3.56 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.47 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Cu1+, and one In3+ atom.},
doi = {10.17188/1744066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}