Materials Data on Cu2H3ClO3 by Materials Project

doi:10.17188/1705516

Title: Materials Data on Cu2H3ClO3 by Materials Project

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Abstract

Cu2(OH)3Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.30 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.31 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.45 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.39 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.02 Å. There are one shorter (2.92 Å) and one longer (2.96 Å) Cu–Cl bond lengths. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1201073

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:: 1705516

DOI:: https://doi.org/10.17188/1705516

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                    The Materials Project. Materials Data on Cu2H3ClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705516.

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                    The Materials Project. Materials Data on Cu2H3ClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705516

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                    The Materials Project. 2020.  
"Materials Data on Cu2H3ClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705516.  https://www.osti.gov/servlets/purl/1705516. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1705516,

  title        = {Materials Data on Cu2H3ClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2(OH)3Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.30 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.31 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.45 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.39 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.02 Å. There are one shorter (2.92 Å) and one longer (2.96 Å) Cu–Cl bond lengths. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.01 Å. There are one shorter (2.87 Å) and one longer (2.89 Å) Cu–Cl bond lengths. In the seventh Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. There are one shorter (2.87 Å) and one longer (2.92 Å) Cu–Cl bond lengths. In the eighth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.00 Å. There are one shorter (2.81 Å) and one longer (2.95 Å) Cu–Cl bond lengths. In the ninth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. There are one shorter (2.86 Å) and one longer (3.03 Å) Cu–Cl bond lengths. In the tenth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. There are one shorter (2.86 Å) and one longer (2.93 Å) Cu–Cl bond lengths. There are twelve 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 1.00 Å. The H–Cl bond length is 2.00 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 0.99 Å. The H–Cl bond length is 2.07 Å. In the third 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 2.05 Å. In the fourth 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 2.02 Å. In the fifth 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 2.09 Å. In the sixth 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 2.08 Å. In the seventh 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 2.10 Å. In the eighth 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 2.04 Å. In the ninth 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. In the tenth 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. In the eleventh 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 2.03 Å. In the twelfth 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. There are twelve 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. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ and three H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ and three H1+ atoms.},

  doi          = {10.17188/1705516},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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