Materials Data on BaLaCl5 by Materials Project

doi:10.17188/1299780

Title: Materials Data on BaLaCl5 by Materials Project

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Abstract

BaLaCl5 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 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.38 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.76–3.00 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.72–3.17 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonalmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-770427

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; BaLaCl5; Ba-Cl-La

OSTI Identifier:: 1299780

DOI:: https://doi.org/10.17188/1299780

Citation Formats


                    The Materials Project. Materials Data on BaLaCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299780.

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                    The Materials Project. Materials Data on BaLaCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1299780

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                    The Materials Project. 2020.  
"Materials Data on BaLaCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1299780.  https://www.osti.gov/servlets/purl/1299780. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1299780,

  title        = {Materials Data on BaLaCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLaCl5 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 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.38 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.76–3.00 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.72–3.17 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Ba2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom.},

  doi          = {10.17188/1299780},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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Materials Data on BaLaCl5 by Materials Project

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BaLaCl5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.57 Å. La3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–2.98 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to threemore »« less
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