Materials Data on ErAgS2 by Materials Project

doi:10.17188/1655735

Title: Materials Data on ErAgS2 by Materials Project

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Abstract

ErAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Er–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Er3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Er3+ and four equivalent Ag1+ atoms to form SEr2Ag4 octahedra that share corners with six equivalent SEr2Ag4 octahedra and edges with twelve SEr4Ag2 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-1225499

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; ErAgS2; Ag-Er-S

OSTI Identifier:: 1655735

DOI:: https://doi.org/10.17188/1655735

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                    The Materials Project. Materials Data on ErAgS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655735.

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                    The Materials Project. Materials Data on ErAgS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655735

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                    The Materials Project. 2020.  
"Materials Data on ErAgS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655735.  https://www.osti.gov/servlets/purl/1655735. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1655735,

  title        = {Materials Data on ErAgS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Er–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Er3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Er3+ and four equivalent Ag1+ atoms to form SEr2Ag4 octahedra that share corners with six equivalent SEr2Ag4 octahedra and edges with twelve SEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1655735},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1655735

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Materials Data on ErAgS2 by Materials Project

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ErAgS2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.71 Å) and two longer (2.72 Å) Er–S bond lengths. Ag1+ is bonded to six equivalent S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent AgS6 octahedra,more »« less
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ErAgS2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with three equivalent AgS5 trigonal bipyramids, edges with four equivalent ErS6 octahedra, and edges with six equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Er–S bond distances ranging from 2.70–2.76 Å. Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three equivalent ErS6 octahedra, corners with eight equivalent AgS5 trigonal bipyramids,more »« less
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