Materials Data on BaGdCuSe3 by Materials Project

doi:10.17188/1195298

Title: Materials Data on BaGdCuSe3 by Materials Project

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Abstract

BaGdCuSe3 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 3.27–3.78 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with two equivalent GdSe6 octahedra, edges with two equivalent GdSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.88 Å) and four longer (2.91 Å) Gd–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent GdSe6 octahedra. There are two shorter (2.48 Å) and two longer (2.53 Å) Cu–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 Gd3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-20157

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; BaGdCuSe3; Ba-Cu-Gd-Se

OSTI Identifier:: 1195298

DOI:: https://doi.org/10.17188/1195298

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                    The Materials Project. Materials Data on BaGdCuSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195298.

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                    The Materials Project. Materials Data on BaGdCuSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195298

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                    The Materials Project. 2020.  
"Materials Data on BaGdCuSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195298.  https://www.osti.gov/servlets/purl/1195298. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1195298,

  title        = {Materials Data on BaGdCuSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaGdCuSe3 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 3.27–3.78 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with two equivalent GdSe6 octahedra, edges with two equivalent GdSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.88 Å) and four longer (2.91 Å) Gd–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent GdSe6 octahedra. There are two shorter (2.48 Å) and two longer (2.53 Å) Cu–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 Gd3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1195298},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1195298

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