Materials Data on DyCuS2 by Materials Project

doi:10.17188/1268594

Title: Materials Data on DyCuS2 by Materials Project

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Abstract

DyCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Dy–S bond distances ranging from 2.66–2.81 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent DyS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent DyS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Cu–S bond distances ranging from 2.30–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Dy3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SDy3Cu3 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-555044

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; DyCuS2; Cu-Dy-S

OSTI Identifier:: 1268594

DOI:: https://doi.org/10.17188/1268594

Citation Formats


                    The Materials Project. Materials Data on DyCuS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268594.

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                    The Materials Project. Materials Data on DyCuS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268594

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                    The Materials Project. 2020.  
"Materials Data on DyCuS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268594.  https://www.osti.gov/servlets/purl/1268594. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1268594,

  title        = {Materials Data on DyCuS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {DyCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Dy–S bond distances ranging from 2.66–2.81 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent DyS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent DyS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Cu–S bond distances ranging from 2.30–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Dy3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SDy3Cu3 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cu1+ atom.},

  doi          = {10.17188/1268594},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268594

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