Materials Data on CoH15Br2(N3O)2 by Materials Project

doi:10.17188/1679414

Title: Materials Data on CoH15Br2(N3O)2 by Materials Project

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Abstract

CoH15(N3O)2(Br)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four CoH15(N3O)2 clusters. In each CoH15(N3O)2 cluster, Co3+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 1.98–2.11 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and threemore »« less

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1226430

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; CoH15Br2(N3O)2; Br-Co-H-N-O

OSTI Identifier:: 1679414

DOI:: https://doi.org/10.17188/1679414

Citation Formats


                    The Materials Project. Materials Data on CoH15Br2(N3O)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1679414.

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                    The Materials Project. Materials Data on CoH15Br2(N3O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679414

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                    The Materials Project. 2019.  
"Materials Data on CoH15Br2(N3O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679414.  https://www.osti.gov/servlets/purl/1679414. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1679414,

  title        = {Materials Data on CoH15Br2(N3O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoH15(N3O)2(Br)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four CoH15(N3O)2 clusters. In each CoH15(N3O)2 cluster, Co3+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 1.98–2.11 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are fifteen 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1679414},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1679414

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