Materials Data on SrLuCuS3 by Materials Project

doi:10.17188/1189441

Title: Materials Data on SrLuCuS3 by Materials Project

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Abstract

SrLuCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.49 Å. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.69 Å) and four longer (2.70 Å) Lu–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 LuS6 octahedra. There are two shorter (2.32 Å) and two longer (2.37 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Lu3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent Lu3+, and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-13189

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; SrLuCuS3; Cu-Lu-S-Sr

OSTI Identifier:: 1189441

DOI:: https://doi.org/10.17188/1189441

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                    The Materials Project. Materials Data on SrLuCuS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189441.

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                    The Materials Project. Materials Data on SrLuCuS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189441

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                    The Materials Project. 2020.  
"Materials Data on SrLuCuS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189441.  https://www.osti.gov/servlets/purl/1189441. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1189441,

  title        = {Materials Data on SrLuCuS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrLuCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.49 Å. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.69 Å) and four longer (2.70 Å) Lu–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 LuS6 octahedra. There are two shorter (2.32 Å) and two longer (2.37 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Lu3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent Lu3+, and one Cu1+ atom.},

  doi          = {10.17188/1189441},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189441

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