Materials Data on CsMg6Ti by Materials Project

doi:10.17188/1662738

Title: Materials Data on CsMg6Ti by Materials Project

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Abstract

CsMg6Ti crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to two equivalent Cs and twelve Mg atoms. Both Cs–Cs bond lengths are 3.43 Å. There are eight shorter (3.72 Å) and four longer (4.00 Å) Cs–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form a mixture of corner and face-sharing MgCs2Mg10 cuboctahedra. There are eight shorter (3.34 Å) and two longer (3.43 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. There are two shorter (3.33 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. Both Mg–Mg bond lengths are 3.43 Å. Both Mg–Ti bond lengths are 2.91 Å. Ti is bonded in a body-centered cubic geometry to eight Mg atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1021419

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; CsMg6Ti; Cs-Mg-Ti

OSTI Identifier:: 1662738

DOI:: https://doi.org/10.17188/1662738

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                    The Materials Project. Materials Data on CsMg6Ti by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662738.

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                    The Materials Project. Materials Data on CsMg6Ti by Materials Project.  United States.  doi:https://doi.org/10.17188/1662738

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                    The Materials Project. 2020.  
"Materials Data on CsMg6Ti by Materials Project".  United States.  doi:https://doi.org/10.17188/1662738.  https://www.osti.gov/servlets/purl/1662738. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1662738,

  title        = {Materials Data on CsMg6Ti by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsMg6Ti crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to two equivalent Cs and twelve Mg atoms. Both Cs–Cs bond lengths are 3.43 Å. There are eight shorter (3.72 Å) and four longer (4.00 Å) Cs–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form a mixture of corner and face-sharing MgCs2Mg10 cuboctahedra. There are eight shorter (3.34 Å) and two longer (3.43 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. There are two shorter (3.33 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. Both Mg–Mg bond lengths are 3.43 Å. Both Mg–Ti bond lengths are 2.91 Å. Ti is bonded in a body-centered cubic geometry to eight Mg atoms.},

  doi          = {10.17188/1662738},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1662738

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