Materials Data on Mn(CuSe)2 by Materials Project

doi:10.17188/1662254

Title: Materials Data on Mn(CuSe)2 by Materials Project

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Abstract

Mn(CuSe)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six Se2- atoms. All Mn–Cu bond lengths are 2.55 Å. There are three shorter (2.75 Å) and three longer (2.91 Å) Mn–Se bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Cu–Se bond lengths are 2.46 Å. In the third Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Cu–Se bond lengths are 2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1222020

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; Mn(CuSe)2; Cu-Mn-Se

OSTI Identifier:: 1662254

DOI:: https://doi.org/10.17188/1662254

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                    The Materials Project. Materials Data on Mn(CuSe)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662254.

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                    The Materials Project. Materials Data on Mn(CuSe)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662254

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                    The Materials Project. 2020.  
"Materials Data on Mn(CuSe)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662254.  https://www.osti.gov/servlets/purl/1662254. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1662254,

  title        = {Materials Data on Mn(CuSe)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn(CuSe)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six Se2- atoms. All Mn–Cu bond lengths are 2.55 Å. There are three shorter (2.75 Å) and three longer (2.91 Å) Mn–Se bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Cu–Se bond lengths are 2.46 Å. In the third Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Cu–Se bond lengths are 2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms.},

  doi          = {10.17188/1662254},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1662254

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