Materials Data on BaLaI5 by Materials Project

doi:10.17188/1290613

Title: Materials Data on BaLaI5 by Materials Project

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Abstract

BaLaI5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.63–4.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.63–4.19 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.45 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.44 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded in a 2-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-756745

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; BaLaI5; Ba-I-La

OSTI Identifier:: 1290613

DOI:: https://doi.org/10.17188/1290613

Citation Formats


                    The Materials Project. Materials Data on BaLaI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290613.

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                    The Materials Project. Materials Data on BaLaI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290613

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                    The Materials Project. 2020.  
"Materials Data on BaLaI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290613.  https://www.osti.gov/servlets/purl/1290613. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1290613,

  title        = {Materials Data on BaLaI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLaI5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.63–4.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.63–4.19 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.45 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.44 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the seventh I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the ninth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the tenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms.},

  doi          = {10.17188/1290613},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290613

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