Materials Data on ErAgSe2 by Materials Project

doi:10.17188/1206677

Title: Materials Data on ErAgSe2 by Materials Project

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Abstract

AgErSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent ErSe6 octahedra, edges with four equivalent ErSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.85 Å) and two longer (2.86 Å) Er–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent ErSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.85 Å) and two longer (3.19 Å) Ag–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second Se2- site, Se2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of edgemore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-33882

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; ErAgSe2; Ag-Er-Se

OSTI Identifier:: 1206677

DOI:: https://doi.org/10.17188/1206677

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                    The Materials Project. Materials Data on ErAgSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206677.

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                    The Materials Project. Materials Data on ErAgSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206677

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                    The Materials Project. 2020.  
"Materials Data on ErAgSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206677.  https://www.osti.gov/servlets/purl/1206677. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1206677,

  title        = {Materials Data on ErAgSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgErSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent ErSe6 octahedra, edges with four equivalent ErSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.85 Å) and two longer (2.86 Å) Er–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent ErSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.85 Å) and two longer (3.19 Å) Ag–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second Se2- site, Se2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third Se2- site, Se2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Er bond lengths. In the fourth Se2- site, Se2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Er bond lengths.},

  doi          = {10.17188/1206677},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206677

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