Materials Data on CuH12N2(Cl2O)2 by Materials Project

doi:10.17188/1283339

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

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Abstract

(Cu2H8O4Cl5)2(NH4)8(Cl2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four ammonium molecules; three hydrochloric acid molecules; and one Cu2H8O4Cl5 ribbon oriented in the (0, 0, 1) direction. In the Cu2H8O4Cl5 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. There are one shorter (2.24 Å) and one longer (2.28 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. Both Cu–O bond lengths are 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–2.91 Å. There are eight 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 2.07 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 ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-677406

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:: 1283339

DOI:: https://doi.org/10.17188/1283339

Citation Formats


                    The Materials Project. Materials Data on CuH12N2(Cl2O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283339.

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                    The Materials Project. Materials Data on CuH12N2(Cl2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283339

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                    The Materials Project. 2020.  
"Materials Data on CuH12N2(Cl2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283339.  https://www.osti.gov/servlets/purl/1283339. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1283339,

  title        = {Materials Data on CuH12N2(Cl2O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Cu2H8O4Cl5)2(NH4)8(Cl2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four ammonium molecules; three hydrochloric acid molecules; and one Cu2H8O4Cl5 ribbon oriented in the (0, 0, 1) direction. In the Cu2H8O4Cl5 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. There are one shorter (2.24 Å) and one longer (2.28 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. Both Cu–O bond lengths are 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–2.91 Å. There are eight 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 2.07 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. 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 0.99 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms.},

  doi          = {10.17188/1283339},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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