Materials Data on Ba2Ge2Se5 by Materials Project

doi:10.17188/1193063

Title: Materials Data on Ba2Ge2Se5 by Materials Project

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Abstract

Ba2Ge2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.61 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.48–3.27 Å. In the second Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Ge square pyramids. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the third Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-18335

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; Ba2Ge2Se5; Ba-Ge-Se

OSTI Identifier:: 1193063

DOI:: https://doi.org/10.17188/1193063

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                    The Materials Project. Materials Data on Ba2Ge2Se5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193063.

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                    The Materials Project. Materials Data on Ba2Ge2Se5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193063

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                    The Materials Project. 2020.  
"Materials Data on Ba2Ge2Se5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193063.  https://www.osti.gov/servlets/purl/1193063. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1193063,

  title        = {Materials Data on Ba2Ge2Se5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Ge2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.61 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.48–3.27 Å. In the second Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Ge square pyramids. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the third Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ge3+ atoms.},

  doi          = {10.17188/1193063},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1193063

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