Materials Data on CrH20N2O6F5 by Materials Project

doi:10.17188/1672314

Title: Materials Data on CrH20N2O6F5 by Materials Project

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Abstract

CrN2H20O6F5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CrN2H20O6F5 sheets oriented in the (1, 0, 0) direction. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.04 Å) and three longer (1.05 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.50 Å. 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 linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.53 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the fifth H1+ site, H1+ is bonded in a linearmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1197595

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; CrH20N2O6F5; Cr-F-H-N-O

OSTI Identifier:: 1672314

DOI:: https://doi.org/10.17188/1672314

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                    The Materials Project. Materials Data on CrH20N2O6F5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1672314.

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                    The Materials Project. Materials Data on CrH20N2O6F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672314

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                    The Materials Project. 2019.  
"Materials Data on CrH20N2O6F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672314.  https://www.osti.gov/servlets/purl/1672314. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1672314,

  title        = {Materials Data on CrH20N2O6F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrN2H20O6F5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CrN2H20O6F5 sheets oriented in the (1, 0, 0) direction. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.04 Å) and three longer (1.05 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.50 Å. 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 linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.53 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.54 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.54 Å. In the tenth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four H1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two H1+ atoms.},

  doi          = {10.17188/1672314},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1672314

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