Materials Data on NaAsSe2 by Materials Project

doi:10.17188/1206867

Title: Materials Data on NaAsSe2 by Materials Project

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Abstract

NaAsSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent AsSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent AsSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.81 Å) and two longer (3.17 Å) Na–Se bond lengths. As3+ is bonded to six equivalent Se2- atoms to form AsSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent AsSe6 octahedra, edges with four equivalent AsSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.71 Å) and four longer (2.81 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent As3+ atoms to form a mixture of edge and corner-sharing SeNa3As3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent As3+ atoms to form a mixture ofmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-34663

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; NaAsSe2; As-Na-Se

OSTI Identifier:: 1206867

DOI:: https://doi.org/10.17188/1206867

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                    The Materials Project. Materials Data on NaAsSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206867.

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                    The Materials Project. Materials Data on NaAsSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206867

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                    The Materials Project. 2020.  
"Materials Data on NaAsSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206867.  https://www.osti.gov/servlets/purl/1206867. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1206867,

  title        = {Materials Data on NaAsSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaAsSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent AsSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent AsSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.81 Å) and two longer (3.17 Å) Na–Se bond lengths. As3+ is bonded to six equivalent Se2- atoms to form AsSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent AsSe6 octahedra, edges with four equivalent AsSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.71 Å) and four longer (2.81 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent As3+ atoms to form a mixture of edge and corner-sharing SeNa3As3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent As3+ atoms to form a mixture of edge and corner-sharing SeNa3As3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.71 Å) and two longer (2.81 Å) Se–As bond lengths. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent As3+ atoms to form a mixture of edge and corner-sharing SeNa3As3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.71 Å) and two longer (2.81 Å) Se–As bond lengths.},

  doi          = {10.17188/1206867},

  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/10.17188/1206867

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