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Title: Materials Data on La2Cu(NCl)2 by Materials Project

Abstract

La2Cu(NCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La2Cu(NCl)2 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent Cl1- atoms. All La–N bond lengths are 2.56 Å. All La–Cl bond lengths are 3.16 Å. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent N3- and two equivalent Cl1- atoms. All Cu–N bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 3.01 Å. N3- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing NLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1147599
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; La2Cu(NCl)2; Cl-Cu-La-N
OSTI Identifier:
1719631
DOI:
https://doi.org/10.17188/1719631

Citation Formats

The Materials Project. Materials Data on La2Cu(NCl)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1719631.
The Materials Project. Materials Data on La2Cu(NCl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1719631
The Materials Project. 2018. "Materials Data on La2Cu(NCl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1719631. https://www.osti.gov/servlets/purl/1719631. Pub date:Thu Dec 27 00:00:00 EST 2018
@article{osti_1719631,
title = {Materials Data on La2Cu(NCl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Cu(NCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La2Cu(NCl)2 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent Cl1- atoms. All La–N bond lengths are 2.56 Å. All La–Cl bond lengths are 3.16 Å. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent N3- and two equivalent Cl1- atoms. All Cu–N bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 3.01 Å. N3- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing NLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu2+ atom.},
doi = {10.17188/1719631},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {12}
}