Materials Data on BaAl4Se7 by Materials Project

doi:10.17188/1684494

Title: Materials Data on BaAl4Se7 by Materials Project

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Abstract

BaAl4Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.73 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Al3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ andmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1191234

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; BaAl4Se7; Al-Ba-Se

OSTI Identifier:: 1684494

DOI:: https://doi.org/10.17188/1684494

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                    The Materials Project. Materials Data on BaAl4Se7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684494.

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                    The Materials Project. Materials Data on BaAl4Se7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684494

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                    The Materials Project. 2020.  
"Materials Data on BaAl4Se7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684494.  https://www.osti.gov/servlets/purl/1684494. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1684494,

  title        = {Materials Data on BaAl4Se7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaAl4Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.73 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Al3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.},

  doi          = {10.17188/1684494},

  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/10.17188/1684494

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