Materials Data on KHoH8RuC6(N3O2)2 by Materials Project

doi:10.17188/1200226

Title: Materials Data on KHoH8RuC6(N3O2)2 by Materials Project

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Abstract

RuKHoC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four ruthenium molecules; eight water molecules; and two KHoC6H4(N3O)2 sheets oriented in the (0, 0, 1) direction. In each KHoC6H4(N3O)2 sheet, K1+ is bonded in a 2-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (3.08 Å) and two longer (3.14 Å) K–N bond lengths. Both K–O bond lengths are 2.93 Å. Ho3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.42 Å) and two longer (2.52 Å) Ho–N bond lengths. Both Ho–O bond lengths are 2.40 Å. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Ho3+, and one C+1.33+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-24765

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; KHoH8RuC6(N3O2)2; C-H-Ho-K-N-O-Ru

OSTI Identifier:: 1200226

DOI:: https://doi.org/10.17188/1200226

Citation Formats


                    The Materials Project. Materials Data on KHoH8RuC6(N3O2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200226.

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                    The Materials Project. Materials Data on KHoH8RuC6(N3O2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200226

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                    The Materials Project. 2020.  
"Materials Data on KHoH8RuC6(N3O2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200226.  https://www.osti.gov/servlets/purl/1200226. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1200226,

  title        = {Materials Data on KHoH8RuC6(N3O2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RuKHoC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four ruthenium molecules; eight water molecules; and two KHoC6H4(N3O)2 sheets oriented in the (0, 0, 1) direction. In each KHoC6H4(N3O)2 sheet, K1+ is bonded in a 2-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (3.08 Å) and two longer (3.14 Å) K–N bond lengths. Both K–O bond lengths are 2.93 Å. Ho3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.42 Å) and two longer (2.52 Å) Ho–N bond lengths. Both Ho–O bond lengths are 2.40 Å. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Ho3+, and one C+1.33+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one K1+, one Ho3+, and one C+1.33+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one K1+, one Ho3+, and two equivalent H1+ atoms.},

  doi          = {10.17188/1200226},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1200226

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