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Title: Materials Data on CuH12N2(Cl2O)2 by Materials Project

Abstract

CuH4(OCl2)2(NH4)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional and consists of four ammonium molecules and one CuH4(OCl2)2 framework. In the CuH4(OCl2)2 framework, Cu2+ is bonded in a distorted square co-planar geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 1.99 Å. There are two shorter (2.28 Å) and two longer (3.06 Å) Cu–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-721415
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; CuH12N2(Cl2O)2; Cl-Cu-H-N-O
OSTI Identifier:
1287364
DOI:
https://doi.org/10.17188/1287364

Citation Formats

The Materials Project. Materials Data on CuH12N2(Cl2O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287364.
The Materials Project. Materials Data on CuH12N2(Cl2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1287364
The Materials Project. 2020. "Materials Data on CuH12N2(Cl2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1287364. https://www.osti.gov/servlets/purl/1287364. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1287364,
title = {Materials Data on CuH12N2(Cl2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuH4(OCl2)2(NH4)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional and consists of four ammonium molecules and one CuH4(OCl2)2 framework. In the CuH4(OCl2)2 framework, Cu2+ is bonded in a distorted square co-planar geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 1.99 Å. There are two shorter (2.28 Å) and two longer (3.06 Å) Cu–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.},
doi = {10.17188/1287364},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}