Materials Data on MnNCl3 by Materials Project

doi:10.17188/1741839

Title: Materials Data on MnNCl3 by Materials Project

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Abstract

NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of eight ammonia molecules and one MnCl3 framework. In the MnCl3 framework, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are four shorter (2.38 Å) and two longer (2.39 Å) Mn–Cl bond lengths. 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 bent 150 degrees geometry to two equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1180177

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; MnNCl3; Cl-Mn-N

OSTI Identifier:: 1741839

DOI:: https://doi.org/10.17188/1741839

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                    The Materials Project. Materials Data on MnNCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741839.

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                    The Materials Project. Materials Data on MnNCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741839

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                    The Materials Project. 2020.  
"Materials Data on MnNCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741839.  https://www.osti.gov/servlets/purl/1741839. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1741839,

  title        = {Materials Data on MnNCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of eight ammonia molecules and one MnCl3 framework. In the MnCl3 framework, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are four shorter (2.38 Å) and two longer (2.39 Å) Mn–Cl bond lengths. 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 bent 150 degrees geometry to two equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms.},

  doi          = {10.17188/1741839},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1741839

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