Materials Data on MnH12C2(NCl2)2 by Materials Project

doi:10.17188/1268406

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

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Abstract

(CH3NH3)2MnCl4 crystallizes in the tetragonal P4_2/ncm 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 0–20°. There are a spread of Mn–Cl bond distances ranging from 2.49–2.61 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 bent 150 degrees geometry to two equivalent Mn2+ atoms.

Publication Date:: 2020-04-29

Other Number(s):: mp-569124

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cl-H-Mn-N; MnH12C2(NCl2)2; crystal structure

OSTI Identifier:: 1268406

DOI:: https://doi.org/10.17188/1268406

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                    Materials Data on MnH12C2(NCl2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268406.

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                    Materials Data on MnH12C2(NCl2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268406

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                    2020.  
"Materials Data on MnH12C2(NCl2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268406.  https://www.osti.gov/servlets/purl/1268406. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1268406,

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

  
  abstractNote = {(CH3NH3)2MnCl4 crystallizes in the tetragonal P4_2/ncm 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 0–20°. There are a spread of Mn–Cl bond distances ranging from 2.49–2.61 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 bent 150 degrees geometry to two equivalent Mn2+ atoms.},

  doi          = {10.17188/1268406},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1268406

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