Materials Data on CrH14N4Cl3O by Materials Project

doi:10.17188/1288246

Title: Materials Data on CrH14N4Cl3O by Materials Project

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Abstract

CrN4H14OCl3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two CrN4H14OCl3 clusters. Cr3+ is bonded in an octahedral geometry to four N3-, one O2-, and one Cl1- atom. There are a spread of Cr–N bond distances ranging from 2.09–2.13 Å. The Cr–O bond length is 2.07 Å. The Cr–Cl bond length is 2.32 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ 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 Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 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 N3- atom. In the third H1+ site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-744472

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; CrH14N4Cl3O; Cl-Cr-H-N-O

OSTI Identifier:: 1288246

DOI:: https://doi.org/10.17188/1288246

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                    The Materials Project. Materials Data on CrH14N4Cl3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288246.

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                    The Materials Project. Materials Data on CrH14N4Cl3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1288246

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                    The Materials Project. 2020.  
"Materials Data on CrH14N4Cl3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1288246.  https://www.osti.gov/servlets/purl/1288246. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1288246,

  title        = {Materials Data on CrH14N4Cl3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrN4H14OCl3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two CrN4H14OCl3 clusters. Cr3+ is bonded in an octahedral geometry to four N3-, one O2-, and one Cl1- atom. There are a spread of Cr–N bond distances ranging from 2.09–2.13 Å. The Cr–O bond length is 2.07 Å. The Cr–Cl bond length is 2.32 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ 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 Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 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 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 O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.05 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one H1+ atom.},

  doi          = {10.17188/1288246},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1288246

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