Materials Data on BaLaAgSe3 by Materials Project

doi:10.17188/1747101

Title: Materials Data on BaLaAgSe3 by Materials Project

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Abstract

BaLaAgSe3 crystallizes in the orthorhombic Cmcm 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 3.27–3.81 Å. La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with two equivalent LaSe6 octahedra, edges with two equivalent LaSe6 octahedra, and edges with four equivalent AgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (3.04 Å) and four longer (3.06 Å) La–Se bond lengths. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and edges with four equivalent LaSe6 octahedra. There are two shorter (2.66 Å) and two longer (2.72 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent La3+, and one Ag1+ atom. In the second Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeBa2La2Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

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

Other Number(s):: mp-1101818

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; BaLaAgSe3; Ag-Ba-La-Se

OSTI Identifier:: 1747101

DOI:: https://doi.org/10.17188/1747101

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                    The Materials Project. Materials Data on BaLaAgSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747101.

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                    The Materials Project. Materials Data on BaLaAgSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747101

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                    The Materials Project. 2020.  
"Materials Data on BaLaAgSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747101.  https://www.osti.gov/servlets/purl/1747101. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1747101,

  title        = {Materials Data on BaLaAgSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLaAgSe3 crystallizes in the orthorhombic Cmcm 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 3.27–3.81 Å. La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with two equivalent LaSe6 octahedra, edges with two equivalent LaSe6 octahedra, and edges with four equivalent AgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (3.04 Å) and four longer (3.06 Å) La–Se bond lengths. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and edges with four equivalent LaSe6 octahedra. There are two shorter (2.66 Å) and two longer (2.72 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent La3+, and one Ag1+ atom. In the second Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeBa2La2Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1747101},

  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/10.17188/1747101

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