Materials Data on V2CuS4 by Materials Project

doi:10.17188/1706790

Title: Materials Data on V2CuS4 by Materials Project

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Abstract

CuV2S4 is Spinel structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six CuS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.48 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six CuS4 tetrahedra and edges with six VS6 octahedra. There are three shorter (2.36 Å) and three longer (2.46 Å) V–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. All Cu–S bond lengths are 2.22 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.26 Å) and two longer (2.27 Å) Cu–S bond lengths. There are four inequivalent S2-more »« less

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1104259

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; V2CuS4; Cu-S-V

OSTI Identifier:: 1706790

DOI:: https://doi.org/10.17188/1706790

Citation Formats


                    The Materials Project. Materials Data on V2CuS4 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1706790.

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                    The Materials Project. Materials Data on V2CuS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706790

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                    The Materials Project. 2018.  
"Materials Data on V2CuS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706790.  https://www.osti.gov/servlets/purl/1706790. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1706790,

  title        = {Materials Data on V2CuS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuV2S4 is Spinel structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six CuS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.48 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six CuS4 tetrahedra and edges with six VS6 octahedra. There are three shorter (2.36 Å) and three longer (2.46 Å) V–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. All Cu–S bond lengths are 2.22 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.26 Å) and two longer (2.27 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom.},

  doi          = {10.17188/1706790},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1706790

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