Materials Data on YH24C9N6(ClO)3 by Materials Project

doi:10.17188/1270249

Title: Materials Data on YH24C9N6(ClO)3 by Materials Project

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Abstract

YCl6YC18H48(N2O)6 is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three YC18H48(N2O)6 clusters and three YCl6 clusters. In each YC18H48(N2O)6 cluster, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.25 Å. There are three inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site,more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-558263

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; YH24C9N6(ClO)3; C-Cl-H-N-O-Y

OSTI Identifier:: 1270249

DOI:: https://doi.org/10.17188/1270249

Citation Formats


                    The Materials Project. Materials Data on YH24C9N6(ClO)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270249.

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                    The Materials Project. Materials Data on YH24C9N6(ClO)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270249

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                    The Materials Project. 2020.  
"Materials Data on YH24C9N6(ClO)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270249.  https://www.osti.gov/servlets/purl/1270249. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1270249,

  title        = {Materials Data on YH24C9N6(ClO)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YCl6YC18H48(N2O)6 is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three YC18H48(N2O)6 clusters and three YCl6 clusters. In each YC18H48(N2O)6 cluster, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.25 Å. There are three inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.02 Å. There are eight 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 C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. 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 C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. O2- is bonded in a linear geometry to one Y3+ and one C atom. In each YCl6 cluster, Y3+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Y–Cl bond lengths are 2.66 Å. Cl1- is bonded in a single-bond geometry to one Y3+ atom.},

  doi          = {10.17188/1270249},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270249

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