Materials Data on Ba2ErCl7 by Materials Project

doi:10.17188/1281059

Title: Materials Data on Ba2ErCl7 by Materials Project

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Abstract

Ba2ErCl7 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 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.40 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 3.13–3.36 Å. Er3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.67–2.80 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Er tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Er tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Er3+ atom. In the fifthmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-651358

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; Ba2ErCl7; Ba-Cl-Er

OSTI Identifier:: 1281059

DOI:: https://doi.org/10.17188/1281059

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                    The Materials Project. Materials Data on Ba2ErCl7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281059.

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                    The Materials Project. Materials Data on Ba2ErCl7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281059

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                    The Materials Project. 2020.  
"Materials Data on Ba2ErCl7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281059.  https://www.osti.gov/servlets/purl/1281059. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1281059,

  title        = {Materials Data on Ba2ErCl7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2ErCl7 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 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.40 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 3.13–3.36 Å. Er3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.67–2.80 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Er tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Er tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Er3+ atom. In the fifth Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Er tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Er3+ atom. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Er3+ atom to form a mixture of edge and corner-sharing ClBa3Er tetrahedra.},

  doi          = {10.17188/1281059},

  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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DOI: https://doi.org/10.17188/1281059

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