Materials Data on Ce2MnN3F by Materials Project

doi:10.17188/1652742

Title: Materials Data on Ce2MnN3F by Materials Project

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Abstract

Ce2MnN3F crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to five N3- and four equivalent F1- atoms. There are one shorter (2.29 Å) and four longer (2.48 Å) Ce–N bond lengths. All Ce–F bond lengths are 2.83 Å. In the second Ce4+ site, Ce4+ is bonded in a 1-coordinate geometry to eight N3- and one F1- atom. There are four shorter (2.63 Å) and four longer (2.84 Å) Ce–N bond lengths. The Ce–F bond length is 2.32 Å. Mn2+ is bonded to five N3- and one F1- atom to form distorted corner-sharing MnN5F octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (1.97 Å) and one longer (2.13 Å) Mn–N bond lengths. The Mn–F bond length is 2.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ce4+ and two equivalent Mn2+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to five Ce4+ and one Mn2+ atom. F1- is bonded in a 1-coordinate geometry to five Ce4+ andmore » one Mn2+ atom.« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1226975

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; Ce2MnN3F; Ce-F-Mn-N

OSTI Identifier:: 1652742

DOI:: https://doi.org/10.17188/1652742

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                    The Materials Project. Materials Data on Ce2MnN3F by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652742.

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                    The Materials Project. Materials Data on Ce2MnN3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1652742

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                    The Materials Project. 2019.  
"Materials Data on Ce2MnN3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1652742.  https://www.osti.gov/servlets/purl/1652742. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1652742,

  title        = {Materials Data on Ce2MnN3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce2MnN3F crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to five N3- and four equivalent F1- atoms. There are one shorter (2.29 Å) and four longer (2.48 Å) Ce–N bond lengths. All Ce–F bond lengths are 2.83 Å. In the second Ce4+ site, Ce4+ is bonded in a 1-coordinate geometry to eight N3- and one F1- atom. There are four shorter (2.63 Å) and four longer (2.84 Å) Ce–N bond lengths. The Ce–F bond length is 2.32 Å. Mn2+ is bonded to five N3- and one F1- atom to form distorted corner-sharing MnN5F octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (1.97 Å) and one longer (2.13 Å) Mn–N bond lengths. The Mn–F bond length is 2.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ce4+ and two equivalent Mn2+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to five Ce4+ and one Mn2+ atom. F1- is bonded in a 1-coordinate geometry to five Ce4+ and one Mn2+ atom.},

  doi          = {10.17188/1652742},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1652742

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