Materials Data on Ba3La2Cl12 by Materials Project

doi:10.17188/1301008

Title: Materials Data on Ba3La2Cl12 by Materials Project

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Abstract

Ba3La2Cl12 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 1-coordinate geometry to five Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.56–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.78–3.83 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 from 2.79–3.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.30–2.89 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 1.88–2.91 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Tue Feb 18 00:00:00 EST 2014

Other Number(s):: mp-772017

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; Ba3La2Cl12; Ba-Cl-La

OSTI Identifier:: 1301008

DOI:: https://doi.org/10.17188/1301008

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                    The Materials Project. Materials Data on Ba3La2Cl12 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1301008.

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                    The Materials Project. Materials Data on Ba3La2Cl12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301008

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                    The Materials Project. 2014.  
"Materials Data on Ba3La2Cl12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301008.  https://www.osti.gov/servlets/purl/1301008. Pub date:Tue Feb 18 00:00:00 EST 2014

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@article{osti_1301008,

  title        = {Materials Data on Ba3La2Cl12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3La2Cl12 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 1-coordinate geometry to five Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.56–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.78–3.83 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 from 2.79–3.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.30–2.89 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of La–Cl bond distances ranging from 1.88–2.91 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom.},

  doi          = {10.17188/1301008},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Feb 18 00:00:00 EST 2014},

  month        = {Tue Feb 18 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.17188/1301008

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