Materials Data on CrH4C4NO10 by Materials Project

doi:10.17188/1672505

Title: Materials Data on CrH4C4NO10 by Materials Project

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Abstract

CrC4NH4O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.04 Å) Cr–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. N3- is bonded to eight equivalent O2- atoms to form distorted edge-sharing NO8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.12 Å) N–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and two equivalent N3- atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1106046

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; CrH4C4NO10; C-Cr-H-N-O

OSTI Identifier:: 1672505

DOI:: https://doi.org/10.17188/1672505

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                    The Materials Project. Materials Data on CrH4C4NO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672505.

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                    The Materials Project. Materials Data on CrH4C4NO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672505

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                    The Materials Project. 2020.  
"Materials Data on CrH4C4NO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672505.  https://www.osti.gov/servlets/purl/1672505. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1672505,

  title        = {Materials Data on CrH4C4NO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrC4NH4O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.04 Å) Cr–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. N3- is bonded to eight equivalent O2- atoms to form distorted edge-sharing NO8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.12 Å) N–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and two equivalent N3- atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1672505},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1672505

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