Materials Data on BaErCuS3 by Materials Project

doi:10.17188/1190976

Title: Materials Data on BaErCuS3 by Materials Project

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Abstract

BaErCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.54 Å. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.70 Å) and four longer (2.75 Å) Er–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ErS6 octahedra. There are two shorter (2.34 Å) and two longer (2.40 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Er3+, and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-14969

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; BaErCuS3; Ba-Cu-Er-S

OSTI Identifier:: 1190976

DOI:: https://doi.org/10.17188/1190976

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                    The Materials Project. Materials Data on BaErCuS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190976.

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                    The Materials Project. Materials Data on BaErCuS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190976

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                    The Materials Project. 2020.  
"Materials Data on BaErCuS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190976.  https://www.osti.gov/servlets/purl/1190976. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1190976,

  title        = {Materials Data on BaErCuS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaErCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.54 Å. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.70 Å) and four longer (2.75 Å) Er–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ErS6 octahedra. There are two shorter (2.34 Å) and two longer (2.40 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Er3+, and one Cu1+ atom.},

  doi          = {10.17188/1190976},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1190976

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