Materials Data on BaLaCl5 by Materials Project

doi:10.17188/1301018

Title: Materials Data on BaLaCl5 by Materials Project

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Abstract

BaLaCl5 crystallizes in the monoclinic P2_1/c 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 eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.73 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.12 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.80–3.10 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form distortedmore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-772035

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ba-Cl-La; BaLaCl5; crystal structure

OSTI Identifier:: 1301018

DOI:: https://doi.org/10.17188/1301018

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                    Materials Data on BaLaCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301018.

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                    Materials Data on BaLaCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301018

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                    2020.  
"Materials Data on BaLaCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301018.  https://www.osti.gov/servlets/purl/1301018. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1301018,

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

  
  abstractNote = {BaLaCl5 crystallizes in the monoclinic P2_1/c 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 eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.73 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.12 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.80–3.10 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form distorted edge-sharing ClBa3La tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom.},

  doi          = {10.17188/1301018},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1301018

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Materials Data on BaLaCl5 by Materials Project

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BaLaCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.31–3.77 Å. La3+ is bonded to seven Cl1- atoms to form distorted corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.81–2.92 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometrymore »« less
Materials Data on BaLaCl5 by Materials Project

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BaLaCl5 crystallizes in the monoclinic P2_1/c 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 3.19–3.57 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.21–3.54 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Cl1- atoms to form corner-sharing LaCl6 octahedra. The corner-sharing octahedramore »« less
Materials Data on BaLaCl5 by Materials Project

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BaLaCl5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.24–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.68 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging frommore »« less
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
Materials Data on BaLaCl5 by Materials Project

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BaLaCl5 crystallizes in the monoclinic P2_1/c 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 eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.20–3.61 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Cl1- atoms to form corner-sharing LaCl6 octahedra. There are amore »« less

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