Materials Data on HoAgSe2 by Materials Project

doi:10.17188/1745524

Title: Materials Data on HoAgSe2 by Materials Project

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Abstract

AgHoSe2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with four equivalent HoSe6 octahedra, corners with three equivalent AgSe5 trigonal bipyramids, edges with four equivalent HoSe6 octahedra, and edges with six equivalent AgSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ho–Se bond distances ranging from 2.84–2.90 Å. Ag1+ is bonded to five Se2- atoms to form AgSe5 trigonal bipyramids that share corners with three equivalent HoSe6 octahedra, corners with eight equivalent AgSe5 trigonal bipyramids, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. There are a spread of Ag–Se bond distances ranging from 2.84–2.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ho3+ and two equivalent Ag1+ atoms to form SeHo3Ag2 trigonal bipyramids that share corners with three equivalent SeHo3Ag3 octahedra, corners with eight equivalent SeHo3Ag2 trigonal bipyramids, and edges with six equivalent SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second Se2- site, Se2- is bonded to three equivalent Ho3+ and three equivalent Ag1+more »« less

Publication Date:: Sun May 03 04:00:00 UTC 2020

Other Number(s):: mp-1079429

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ag-Ho-Se; HoAgSe2; crystal structure

OSTI Identifier:: 1745524

DOI:: https://doi.org/10.17188/1745524

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                    Materials Data on HoAgSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745524.

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                    Materials Data on HoAgSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745524

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                    2020.  
"Materials Data on HoAgSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745524.  https://www.osti.gov/servlets/purl/1745524. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1745524,

  title        = {Materials Data on HoAgSe2 by Materials Project},

  
  abstractNote = {AgHoSe2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with four equivalent HoSe6 octahedra, corners with three equivalent AgSe5 trigonal bipyramids, edges with four equivalent HoSe6 octahedra, and edges with six equivalent AgSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ho–Se bond distances ranging from 2.84–2.90 Å. Ag1+ is bonded to five Se2- atoms to form AgSe5 trigonal bipyramids that share corners with three equivalent HoSe6 octahedra, corners with eight equivalent AgSe5 trigonal bipyramids, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. There are a spread of Ag–Se bond distances ranging from 2.84–2.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ho3+ and two equivalent Ag1+ atoms to form SeHo3Ag2 trigonal bipyramids that share corners with three equivalent SeHo3Ag3 octahedra, corners with eight equivalent SeHo3Ag2 trigonal bipyramids, and edges with six equivalent SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second Se2- site, Se2- is bonded to three equivalent Ho3+ and three equivalent Ag1+ atoms to form SeHo3Ag3 octahedra that share corners with four equivalent SeHo3Ag3 octahedra, corners with three equivalent SeHo3Ag2 trigonal bipyramids, edges with four equivalent SeHo3Ag3 octahedra, and edges with six equivalent SeHo3Ag2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°.},

  doi          = {10.17188/1745524},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 04:00:00 UTC 2020},

  month        = {Sun May 03 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1745524

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