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Title: Materials Data on CuH8C2Br3NO by Materials Project

Abstract

CuCH3OBr3CH3NH2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methylammonium molecules and one CuCH3OBr3 ribbon oriented in the (1, 0, 0) direction. In the CuCH3OBr3 ribbon, Cu2+ is bonded to five Br1- atoms to form edge-sharing CuBr5 square pyramids. There are a spread of Cu–Br bond distances ranging from 2.44–2.91 Å. C1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.31 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a water-like geometry to one C1- and one H1+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the second Br1-more » site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one H1+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556725
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; CuH8C2Br3NO; Br-C-Cu-H-N-O
OSTI Identifier:
1268550
DOI:
10.17188/1268550

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH8C2Br3NO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268550.
Persson, Kristin, & Project, Materials. Materials Data on CuH8C2Br3NO by Materials Project. United States. doi:10.17188/1268550.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuH8C2Br3NO by Materials Project". United States. doi:10.17188/1268550. https://www.osti.gov/servlets/purl/1268550. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268550,
title = {Materials Data on CuH8C2Br3NO by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuCH3OBr3CH3NH2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methylammonium molecules and one CuCH3OBr3 ribbon oriented in the (1, 0, 0) direction. In the CuCH3OBr3 ribbon, Cu2+ is bonded to five Br1- atoms to form edge-sharing CuBr5 square pyramids. There are a spread of Cu–Br bond distances ranging from 2.44–2.91 Å. C1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.31 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a water-like geometry to one C1- and one H1+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one H1+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ atom.},
doi = {10.17188/1268550},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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