Materials Data on CsMg6Fe by Materials Project

doi:10.17188/1748821

Title: Materials Data on CsMg6Fe by Materials Project

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Abstract

CsMg6Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to eight Mg and two equivalent Fe atoms. There are a spread of Cs–Mg bond distances ranging from 4.18–4.28 Å. Both Cs–Fe bond lengths are 4.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, four Mg, and one Fe atom. There are two shorter (2.99 Å) and two longer (3.09 Å) Mg–Mg bond lengths. The Mg–Fe bond length is 2.63 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Mg, and two equivalent Fe atoms. The Mg–Mg bond length is 3.03 Å. Both Mg–Fe bond lengths are 2.87 Å. In the third Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg atoms. Both Mg–Mg bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Fe is bonded in a 6-coordinate geometry to two equivalent Cs and six Mg atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1100173

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; CsMg6Fe; Cs-Fe-Mg

OSTI Identifier:: 1748821

DOI:: https://doi.org/10.17188/1748821

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                    The Materials Project. Materials Data on CsMg6Fe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748821.

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                    The Materials Project. Materials Data on CsMg6Fe by Materials Project.  United States.  doi:https://doi.org/10.17188/1748821

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                    The Materials Project. 2020.  
"Materials Data on CsMg6Fe by Materials Project".  United States.  doi:https://doi.org/10.17188/1748821.  https://www.osti.gov/servlets/purl/1748821. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1748821,

  title        = {Materials Data on CsMg6Fe by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsMg6Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to eight Mg and two equivalent Fe atoms. There are a spread of Cs–Mg bond distances ranging from 4.18–4.28 Å. Both Cs–Fe bond lengths are 4.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, four Mg, and one Fe atom. There are two shorter (2.99 Å) and two longer (3.09 Å) Mg–Mg bond lengths. The Mg–Fe bond length is 2.63 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Mg, and two equivalent Fe atoms. The Mg–Mg bond length is 3.03 Å. Both Mg–Fe bond lengths are 2.87 Å. In the third Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg atoms. Both Mg–Mg bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Fe is bonded in a 6-coordinate geometry to two equivalent Cs and six Mg atoms.},

  doi          = {10.17188/1748821},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748821

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