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Title: Materials Data on CuH14C3NCl3O2 by Materials Project

Abstract

(C3H7NH3)2(CuH4(OCl)2)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; four trimethylazanium molecules; and two CuH4(OCl)2 ribbons oriented in the (1, 0, 0) direction. In each CuH4(OCl)2 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O2 octahedra. Both Cu–O bond lengths are 2.00 Å. There are two shorter (2.28 Å) and two longer (3.03 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O2 octahedra. Both Cu–O bond lengths are 2.05 Å. There are two shorter (2.30 Å) and two longer (2.86 Å) Cu–Cl bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bondmore » length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-561308
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; CuH14C3NCl3O2; C-Cl-Cu-H-N-O
OSTI Identifier:
1268365
DOI:
10.17188/1268365

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH14C3NCl3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268365.
Persson, Kristin, & Project, Materials. Materials Data on CuH14C3NCl3O2 by Materials Project. United States. doi:10.17188/1268365.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuH14C3NCl3O2 by Materials Project". United States. doi:10.17188/1268365. https://www.osti.gov/servlets/purl/1268365. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268365,
title = {Materials Data on CuH14C3NCl3O2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(C3H7NH3)2(CuH4(OCl)2)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; four trimethylazanium molecules; and two CuH4(OCl)2 ribbons oriented in the (1, 0, 0) direction. In each CuH4(OCl)2 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O2 octahedra. Both Cu–O bond lengths are 2.00 Å. There are two shorter (2.28 Å) and two longer (3.03 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O2 octahedra. Both Cu–O bond lengths are 2.05 Å. There are two shorter (2.30 Å) and two longer (2.86 Å) Cu–Cl bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu2+ atoms.},
doi = {10.17188/1268365},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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