Materials Data on K2CuH14C4(N3O4)2 by Materials Project

doi:10.17188/1753538

Title: Materials Data on K2CuH14C4(N3O4)2 by Materials Project

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Abstract

K2CuC4H14(N3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.70–3.00 Å. Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.28 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1202524

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; K2CuH14C4(N3O4)2; C-Cu-H-K-N-O

OSTI Identifier:: 1753538

DOI:: https://doi.org/10.17188/1753538

Citation Formats


                    The Materials Project. Materials Data on K2CuH14C4(N3O4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753538.

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                    The Materials Project. Materials Data on K2CuH14C4(N3O4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753538

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                    The Materials Project. 2020.  
"Materials Data on K2CuH14C4(N3O4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753538.  https://www.osti.gov/servlets/purl/1753538. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1753538,

  title        = {Materials Data on K2CuH14C4(N3O4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2CuC4H14(N3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.70–3.00 Å. Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.28 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.01 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth 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 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 K1+ and one O2- atom. The H–O bond length is 1.00 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.},

  doi          = {10.17188/1753538},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753538

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