Materials Data on CaLa4Si3O13 by Materials Project

doi:10.17188/1677245

Title: Materials Data on CaLa4Si3O13 by Materials Project

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Abstract

CaLa4Si3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.88 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1227220

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; CaLa4Si3O13; Ca-La-O-Si

OSTI Identifier:: 1677245

DOI:: https://doi.org/10.17188/1677245

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                    The Materials Project. Materials Data on CaLa4Si3O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677245.

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                    The Materials Project. Materials Data on CaLa4Si3O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677245

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                    The Materials Project. 2020.  
"Materials Data on CaLa4Si3O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677245.  https://www.osti.gov/servlets/purl/1677245. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1677245,

  title        = {Materials Data on CaLa4Si3O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaLa4Si3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.88 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two La3+, and one Si4+ atom.},

  doi          = {10.17188/1677245},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677245

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