Materials Data on CsDy2Cu3S5 by Materials Project

doi:10.17188/1685534

Title: Materials Data on CsDy2Cu3S5 by Materials Project

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Abstract

CsDy2Cu3S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.40–3.60 Å. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Dy–S bond distances ranging from 2.71–2.81 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with four equivalent DyS6 octahedra. There are two shorter (2.23 Å) and two longer (2.76 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent DyS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent DyS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–58°. There are a spread of Cu–S bond distancesmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1190785

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; CsDy2Cu3S5; Cs-Cu-Dy-S

OSTI Identifier:: 1685534

DOI:: https://doi.org/10.17188/1685534

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                    The Materials Project. Materials Data on CsDy2Cu3S5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685534.

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                    The Materials Project. Materials Data on CsDy2Cu3S5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685534

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                    The Materials Project. 2020.  
"Materials Data on CsDy2Cu3S5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685534.  https://www.osti.gov/servlets/purl/1685534. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1685534,

  title        = {Materials Data on CsDy2Cu3S5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsDy2Cu3S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.40–3.60 Å. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Dy–S bond distances ranging from 2.71–2.81 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with four equivalent DyS6 octahedra. There are two shorter (2.23 Å) and two longer (2.76 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent DyS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent DyS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–58°. There are a spread of Cu–S bond distances ranging from 2.38–2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and three Cu1+ atoms. In the third S2- site, S2- is bonded to one Cs1+, three equivalent Dy3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SCsDy3Cu2 octahedra. The corner-sharing octahedral tilt angles are 52°.},

  doi          = {10.17188/1685534},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685534

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