Materials Data on La3Si2BO10 by Materials Project

doi:10.17188/1301598

Title: Materials Data on La3Si2BO10 by Materials Project

Abstract

La3Si2BO10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.71 Å. In the second 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 2.43–2.81 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.68 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, 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. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2-more »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-773117

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; La3Si2BO10; B-La-O-Si

OSTI Identifier:: 1301598

DOI:: 10.17188/1301598

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                    The Materials Project. Materials Data on La3Si2BO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301598.

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                    The Materials Project. Materials Data on La3Si2BO10 by Materials Project.  United States.  doi:10.17188/1301598.

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                    The Materials Project. 2020.  
"Materials Data on La3Si2BO10 by Materials Project".  United States.  doi:10.17188/1301598.  https://www.osti.gov/servlets/purl/1301598. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1301598,

  title        = {Materials Data on La3Si2BO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3Si2BO10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.71 Å. In the second 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 2.43–2.81 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.68 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, 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. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one B3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.},

  doi          = {10.17188/1301598},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)