Materials Data on Mn6ZnGaC2 by Materials Project

doi:10.17188/1656426

Title: Materials Data on Mn6ZnGaC2 by Materials Project

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Abstract

Mn6ZnGa(C)2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of two methane molecules and one Mn6ZnGa framework. In the Mn6ZnGa framework, there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to one Zn and one Ga atom. The Mn–Zn bond length is 2.29 Å. The Mn–Ga bond length is 2.32 Å. In the second Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.31 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.31 Å. Zn is bonded to six Mn atoms to form ZnMn6 octahedra that share corners with two equivalent GaMn6 octahedra and corners with four equivalent ZnMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. Ga is bonded to six Mn atoms to form GaMn6 octahedra that share corners with two equivalent ZnMn6 octahedra and corners with four equivalent GaMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1221882

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; Mn6ZnGaC2; C-Ga-Mn-Zn

OSTI Identifier:: 1656426

DOI:: https://doi.org/10.17188/1656426

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                    The Materials Project. Materials Data on Mn6ZnGaC2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1656426.

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                    The Materials Project. Materials Data on Mn6ZnGaC2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656426

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                    The Materials Project. 2019.  
"Materials Data on Mn6ZnGaC2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656426.  https://www.osti.gov/servlets/purl/1656426. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1656426,

  title        = {Materials Data on Mn6ZnGaC2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn6ZnGa(C)2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of two methane molecules and one Mn6ZnGa framework. In the Mn6ZnGa framework, there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to one Zn and one Ga atom. The Mn–Zn bond length is 2.29 Å. The Mn–Ga bond length is 2.32 Å. In the second Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.31 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.31 Å. Zn is bonded to six Mn atoms to form ZnMn6 octahedra that share corners with two equivalent GaMn6 octahedra and corners with four equivalent ZnMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. Ga is bonded to six Mn atoms to form GaMn6 octahedra that share corners with two equivalent ZnMn6 octahedra and corners with four equivalent GaMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1656426},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1656426

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