Materials Data on BaLaBr5 by Materials Project

doi:10.17188/1301529

Title: Materials Data on BaLaBr5 by Materials Project

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Abstract

BaLaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.45–3.88 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.96–3.43 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.95–3.08 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-772891

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; BaLaBr5; Ba-Br-La

OSTI Identifier:: 1301529

DOI:: https://doi.org/10.17188/1301529

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                    The Materials Project. Materials Data on BaLaBr5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301529.

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                    The Materials Project. Materials Data on BaLaBr5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301529

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                    The Materials Project. 2020.  
"Materials Data on BaLaBr5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301529.  https://www.osti.gov/servlets/purl/1301529. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1301529,

  title        = {Materials Data on BaLaBr5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.45–3.88 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.96–3.43 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.95–3.08 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted linear geometry to three equivalent Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.},

  doi          = {10.17188/1301529},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1301529

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