Materials Data on ErAgS2 by Materials Project

doi:10.17188/1207118

Title: Materials Data on ErAgS2 by Materials Project

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Abstract

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, edges with four equivalent AgS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.71 Å) and two longer (3.34 Å) Ag–S bond lengths. S2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-36029

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:: 1207118

DOI:: https://doi.org/10.17188/1207118

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                    The Materials Project. Materials Data on ErAgS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207118.

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                    The Materials Project. Materials Data on ErAgS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207118

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                    The Materials Project. 2020.  
"Materials Data on ErAgS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207118.  https://www.osti.gov/servlets/purl/1207118. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1207118,

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

  author       = {The Materials Project},

  abstractNote = {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, edges with four equivalent AgS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.71 Å) and two longer (3.34 Å) Ag–S bond lengths. S2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.},

  doi          = {10.17188/1207118},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207118

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