Materials Data on BaAlF5 by Materials Project

doi:10.17188/1269021

Title: Materials Data on BaAlF5 by Materials Project

Abstract

BaAlF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.16 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Al–F bond distances ranging from 1.77–1.93 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Al–F bond distances ranging from 1.79–1.91 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom.more »« less

Publication Date:: 2020-07-20

Other Number(s):: mp-555846

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; BaAlF5; Al-Ba-F

OSTI Identifier:: 1269021

DOI:: https://doi.org/10.17188/1269021

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                    The Materials Project. Materials Data on BaAlF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269021.

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                    The Materials Project. Materials Data on BaAlF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269021

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                    The Materials Project. 2020.  
"Materials Data on BaAlF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269021.  https://www.osti.gov/servlets/purl/1269021. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1269021,

  title        = {Materials Data on BaAlF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaAlF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.16 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Al–F bond distances ranging from 1.77–1.93 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Al–F bond distances ranging from 1.79–1.91 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Al3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom.},

  doi          = {10.17188/1269021},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)