U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu2H3ClO3 by Materials Project
Abstract
Cu2(OH)3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are two shorter (2.01 Å) and four longer (2.14 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 2.87 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.86 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.07 Å. In the second H1+ site, 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 2.06more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1181656
- 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; Cu2H3ClO3; Cl-Cu-H-O
- OSTI Identifier:
- 1677143
- DOI:
- https://doi.org/10.17188/1677143
Citation Formats
The Materials Project. Materials Data on Cu2H3ClO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1677143.
The Materials Project. Materials Data on Cu2H3ClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1677143
The Materials Project. 2020.
"Materials Data on Cu2H3ClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1677143. https://www.osti.gov/servlets/purl/1677143. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1677143,
title = {Materials Data on Cu2H3ClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2(OH)3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are two shorter (2.01 Å) and four longer (2.14 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 2.87 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.86 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.07 Å. In the second H1+ site, 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 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms.},
doi = {10.17188/1677143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}