Materials Data on Ba2Mn2ClF7 by Materials Project

doi:10.17188/1662652

Title: Materials Data on Ba2Mn2ClF7 by Materials Project

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Abstract

Ba2Mn2ClF7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent Cl1- and six F1- atoms. There are two shorter (3.46 Å) and one longer (3.48 Å) Ba–Cl bond lengths. There are a spread of Ba–F bond distances ranging from 2.69–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.81–3.26 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.61 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.60 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.14 Å. Cl1- is bonded in a 2-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1214624

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; Ba2Mn2ClF7; Ba-Cl-F-Mn

OSTI Identifier:: 1662652

DOI:: https://doi.org/10.17188/1662652

Citation Formats


                    The Materials Project. Materials Data on Ba2Mn2ClF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662652.

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                    The Materials Project. Materials Data on Ba2Mn2ClF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662652

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                    The Materials Project. 2020.  
"Materials Data on Ba2Mn2ClF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662652.  https://www.osti.gov/servlets/purl/1662652. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1662652,

  title        = {Materials Data on Ba2Mn2ClF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Mn2ClF7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent Cl1- and six F1- atoms. There are two shorter (3.46 Å) and one longer (3.48 Å) Ba–Cl bond lengths. There are a spread of Ba–F bond distances ranging from 2.69–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.81–3.26 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.61 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.60 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.14 Å. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Mn2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two Mn2+ atoms. In the second F1- site, F1- is bonded to three Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to three Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra.},

  doi          = {10.17188/1662652},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1662652

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