Materials Data on CsMn4Cl9 by Materials Project

doi:10.17188/1273900

Title: Materials Data on CsMn4Cl9 by Materials Project

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Abstract

CsMn4Cl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with sixteen equivalent MnCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, and faces with four equivalent MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Cs–Cl bond distances ranging from 3.80–3.86 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four equivalent CsCl12 cuboctahedra, a cornercorner with one MnCl6 octahedra, edges with five equivalent MnCl6 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–Cl bond distances ranging from 2.46–2.73 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and three equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent Mn2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-567499

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; CsMn4Cl9; Cl-Cs-Mn

OSTI Identifier:: 1273900

DOI:: https://doi.org/10.17188/1273900

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                    The Materials Project. Materials Data on CsMn4Cl9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273900.

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                    The Materials Project. Materials Data on CsMn4Cl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273900

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                    The Materials Project. 2020.  
"Materials Data on CsMn4Cl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273900.  https://www.osti.gov/servlets/purl/1273900. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1273900,

  title        = {Materials Data on CsMn4Cl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsMn4Cl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with sixteen equivalent MnCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, and faces with four equivalent MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Cs–Cl bond distances ranging from 3.80–3.86 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four equivalent CsCl12 cuboctahedra, a cornercorner with one MnCl6 octahedra, edges with five equivalent MnCl6 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–Cl bond distances ranging from 2.46–2.73 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and three equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent Mn2+ atoms.},

  doi          = {10.17188/1273900},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1273900

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