Materials Data on MnH12C2(NCl2)2 by Materials Project

doi:10.17188/1285347

Title: Materials Data on MnH12C2(NCl2)2 by Materials Project

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Abstract

(CH3NH3)2MnCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two (CH3NH3)2MnCl4 sheets oriented in the (0, 1, 0) direction. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.34 Å) and four longer (2.58 Å) Mn–Cl bond lengths. C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 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 single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2-more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-698417

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; MnH12C2(NCl2)2; C-Cl-H-Mn-N

OSTI Identifier:: 1285347

DOI:: https://doi.org/10.17188/1285347

Citation Formats


                    The Materials Project. Materials Data on MnH12C2(NCl2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285347.

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                    The Materials Project. Materials Data on MnH12C2(NCl2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285347

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                    The Materials Project. 2020.  
"Materials Data on MnH12C2(NCl2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285347.  https://www.osti.gov/servlets/purl/1285347. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1285347,

  title        = {Materials Data on MnH12C2(NCl2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CH3NH3)2MnCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two (CH3NH3)2MnCl4 sheets oriented in the (0, 1, 0) direction. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.34 Å) and four longer (2.58 Å) Mn–Cl bond lengths. C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 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 single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Mn2+ and one H1+ atom.},

  doi          = {10.17188/1285347},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285347

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