Materials Data on Rb2TaCuS4 by Materials Project

doi:10.17188/1188469

Title: Materials Data on Rb2TaCuS4 by Materials Project

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Abstract

Rb2TaCuS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with four equivalent RbS8 hexagonal bipyramids, corners with two equivalent TaS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, edges with six equivalent RbS8 hexagonal bipyramids, edges with two equivalent CuS4 tetrahedra, edges with three equivalent TaS4 tetrahedra, and faces with two equivalent RbS8 hexagonal bipyramids. There are a spread of Rb–S bond distances ranging from 3.52–3.74 Å. Ta5+ is bonded to four equivalent S2- atoms to form TaS4 tetrahedra that share corners with four equivalent RbS8 hexagonal bipyramids, edges with six equivalent RbS8 hexagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. All Ta–S bond lengths are 2.30 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent RbS8 hexagonal bipyramids, edges with four equivalent RbS8 hexagonal bipyramids, and edges with two equivalent TaS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-11923

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; Rb2TaCuS4; Cu-Rb-S-Ta

OSTI Identifier:: 1188469

DOI:: https://doi.org/10.17188/1188469

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                    The Materials Project. Materials Data on Rb2TaCuS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188469.

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                    The Materials Project. Materials Data on Rb2TaCuS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188469

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                    The Materials Project. 2020.  
"Materials Data on Rb2TaCuS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188469.  https://www.osti.gov/servlets/purl/1188469. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1188469,

  title        = {Materials Data on Rb2TaCuS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2TaCuS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with four equivalent RbS8 hexagonal bipyramids, corners with two equivalent TaS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, edges with six equivalent RbS8 hexagonal bipyramids, edges with two equivalent CuS4 tetrahedra, edges with three equivalent TaS4 tetrahedra, and faces with two equivalent RbS8 hexagonal bipyramids. There are a spread of Rb–S bond distances ranging from 3.52–3.74 Å. Ta5+ is bonded to four equivalent S2- atoms to form TaS4 tetrahedra that share corners with four equivalent RbS8 hexagonal bipyramids, edges with six equivalent RbS8 hexagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. All Ta–S bond lengths are 2.30 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent RbS8 hexagonal bipyramids, edges with four equivalent RbS8 hexagonal bipyramids, and edges with two equivalent TaS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom.},

  doi          = {10.17188/1188469},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188469

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