Materials Data on KCu2H20N3(Cl2O)4 by Materials Project

doi:10.17188/1208030

Title: Materials Data on KCu2H20N3(Cl2O)4 by Materials Project

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Abstract

KCu2H8(OCl2)4(NH4)3 crystallizes in the tetragonal P-4 space group. The structure is two-dimensional and consists of three ammonium molecules and one KCu2H8(OCl2)4 sheet oriented in the (0, 0, 1) direction. In the KCu2H8(OCl2)4 sheet, K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) K–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to two O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.97 Å. Both Cu–Cl bond lengths are 2.27 Å. There are two 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In themore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-42805

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; KCu2H20N3(Cl2O)4; Cl-Cu-H-K-N-O

OSTI Identifier:: 1208030

DOI:: https://doi.org/10.17188/1208030

Citation Formats


                    The Materials Project. Materials Data on KCu2H20N3(Cl2O)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208030.

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                    The Materials Project. Materials Data on KCu2H20N3(Cl2O)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208030

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                    The Materials Project. 2020.  
"Materials Data on KCu2H20N3(Cl2O)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208030.  https://www.osti.gov/servlets/purl/1208030. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1208030,

  title        = {Materials Data on KCu2H20N3(Cl2O)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCu2H8(OCl2)4(NH4)3 crystallizes in the tetragonal P-4 space group. The structure is two-dimensional and consists of three ammonium molecules and one KCu2H8(OCl2)4 sheet oriented in the (0, 0, 1) direction. In the KCu2H8(OCl2)4 sheet, K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) K–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to two O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.97 Å. Both Cu–Cl bond lengths are 2.27 Å. There are two 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Cu2+ atom.},

  doi          = {10.17188/1208030},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208030

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