Materials Data on Ba5LaSi6 by Materials Project

doi:10.17188/1748619

Title: Materials Data on Ba5LaSi6 by Materials Project

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Abstract

Ba5LaSi6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.48–3.55 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.49–3.82 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.39–3.52 Å. In the fourth Ba site, Ba is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.46–3.93 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.54 Å. La is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of La–Si bond distances ranging from 3.19–3.23 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1195178

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; Ba5LaSi6; Ba-La-Si

OSTI Identifier:: 1748619

DOI:: https://doi.org/10.17188/1748619

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                    The Materials Project. Materials Data on Ba5LaSi6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748619.

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                    The Materials Project. Materials Data on Ba5LaSi6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748619

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                    The Materials Project. 2020.  
"Materials Data on Ba5LaSi6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748619.  https://www.osti.gov/servlets/purl/1748619. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1748619,

  title        = {Materials Data on Ba5LaSi6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5LaSi6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.48–3.55 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.49–3.82 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.39–3.52 Å. In the fourth Ba site, Ba is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.46–3.93 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.54 Å. La is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of La–Si bond distances ranging from 3.19–3.23 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ba, two equivalent La, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Ba and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms.},

  doi          = {10.17188/1748619},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1748619

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