Materials Data on MnH6(NCl)2 by Materials Project

doi:10.17188/1693234

Title: Materials Data on MnH6(NCl)2 by Materials Project

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Abstract

MnH6(NCl)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two MnH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Mn2+ is bonded to two equivalent N3- and four Cl1- atoms to form edge-sharing MnN2Cl4 octahedra. Both Mn–N bond lengths are 2.21 Å. There are two shorter (2.61 Å) and two longer (2.62 Å) Mn–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1221677

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; MnH6(NCl)2; Cl-H-Mn-N

OSTI Identifier:: 1693234

DOI:: https://doi.org/10.17188/1693234

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                    The Materials Project. Materials Data on MnH6(NCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1693234.

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                    The Materials Project. Materials Data on MnH6(NCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1693234

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                    The Materials Project. 2020.  
"Materials Data on MnH6(NCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1693234.  https://www.osti.gov/servlets/purl/1693234. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1693234,

  title        = {Materials Data on MnH6(NCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnH6(NCl)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two MnH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Mn2+ is bonded to two equivalent N3- and four Cl1- atoms to form edge-sharing MnN2Cl4 octahedra. Both Mn–N bond lengths are 2.21 Å. There are two shorter (2.61 Å) and two longer (2.62 Å) Mn–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.},

  doi          = {10.17188/1693234},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1693234

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