Materials Data on CsLaMg6 by Materials Project

doi:10.17188/1695146

Title: Materials Data on CsLaMg6 by Materials Project

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Abstract

CsMg6La crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Mg and two equivalent La atoms. There are a spread of Cs–Mg bond distances ranging from 3.59–3.76 Å. There are one shorter (4.14 Å) and one longer (4.15 Å) Cs–La bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Cs, seven Mg, and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.03–3.49 Å. The Mg–La bond length is 3.57 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Cs, seven Mg, and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.46 Å. The Mg–La bond length is 3.56 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, four Mg, and two equivalent La atoms. There are one shorter (2.86 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.56 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, fourmore »« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1021161

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; CsLaMg6; Cs-La-Mg

OSTI Identifier:: 1695146

DOI:: https://doi.org/10.17188/1695146

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                    The Materials Project. Materials Data on CsLaMg6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695146.

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                    The Materials Project. Materials Data on CsLaMg6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695146

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                    The Materials Project. 2020.  
"Materials Data on CsLaMg6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695146.  https://www.osti.gov/servlets/purl/1695146. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1695146,

  title        = {Materials Data on CsLaMg6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsMg6La crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Mg and two equivalent La atoms. There are a spread of Cs–Mg bond distances ranging from 3.59–3.76 Å. There are one shorter (4.14 Å) and one longer (4.15 Å) Cs–La bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Cs, seven Mg, and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.03–3.49 Å. The Mg–La bond length is 3.57 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Cs, seven Mg, and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.46 Å. The Mg–La bond length is 3.56 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, four Mg, and two equivalent La atoms. There are one shorter (2.86 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.56 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, four Mg, and two equivalent La atoms. The Mg–Mg bond length is 2.87 Å. Both Mg–La bond lengths are 3.55 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent La atoms. Both Mg–La bond lengths are 3.63 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent La atoms. Both Mg–La bond lengths are 3.55 Å. La is bonded to two equivalent Cs and ten Mg atoms to form a mixture of distorted corner and face-sharing LaCs2Mg10 cuboctahedra.},

  doi          = {10.17188/1695146},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1695146

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