Materials Data on HoAgSe2 by Materials Project

doi:10.17188/1282681

Title: Materials Data on HoAgSe2 by Materials Project

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Abstract

AgHoSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ho–Se bond distances ranging from 2.85–2.87 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are one shorter (2.85 Å) and five longer (2.86 Å) Ho–Se bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent HoSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight HoSe6 octahedra. The corner-sharing octahedra tiltmore »« less

Publication Date:: 2017-05-10

Other Number(s):: mp-675376

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:: 1282681

DOI:: https://doi.org/10.17188/1282681

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                    Materials Data on HoAgSe2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1282681.

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                    Materials Data on HoAgSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282681

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                    2017.  
"Materials Data on HoAgSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282681.  https://www.osti.gov/servlets/purl/1282681. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1282681,

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

  
  abstractNote = {AgHoSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ho–Se bond distances ranging from 2.85–2.87 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are one shorter (2.85 Å) and five longer (2.86 Å) Ho–Se bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent HoSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ag–Se bond distances ranging from 2.85–3.19 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent HoSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ag–Se bond distances ranging from 2.83–3.21 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ho3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second Se2- site, Se2- is bonded to three Ho3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third Se2- site, Se2- is bonded to three Ho3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth Se2- site, Se2- is bonded to three Ho3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.},

  doi          = {10.17188/1282681},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1282681

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