Materials Data on MnH12C2(NCl2)2 by Materials Project

doi:10.17188/1277288

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

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Abstract

(CH3NH3)2MnCl4 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of eight methylammonium molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mn–Cl bond distances ranging from 2.49–2.60 Å. There are three 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 single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-600219

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:: 1277288

DOI:: https://doi.org/10.17188/1277288

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                    The Materials Project. Materials Data on MnH12C2(NCl2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277288.

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                    The Materials Project. Materials Data on MnH12C2(NCl2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277288

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                    The Materials Project. 2020.  
"Materials Data on MnH12C2(NCl2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277288.  https://www.osti.gov/servlets/purl/1277288. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1277288,

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

  author       = {The Materials Project},

  abstractNote = {(CH3NH3)2MnCl4 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of eight methylammonium molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mn–Cl bond distances ranging from 2.49–2.60 Å. There are three 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 single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms.},

  doi          = {10.17188/1277288},

  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/10.17188/1277288

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