Materials Data on NaAuSe2 by Materials Project

doi:10.17188/1203271

Title: Materials Data on NaAuSe2 by Materials Project

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Abstract

NaAuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Na–Se bond distances ranging from 2.98–3.19 Å. Au3+ is bonded in a distorted rectangular see-saw-like geometry to five Se2- atoms. There are a spread of Au–Se bond distances ranging from 2.50–3.38 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Au3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Au3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-29139

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; NaAuSe2; Au-Na-Se

OSTI Identifier:: 1203271

DOI:: https://doi.org/10.17188/1203271

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                    The Materials Project. Materials Data on NaAuSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203271.

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                    The Materials Project. Materials Data on NaAuSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203271

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                    The Materials Project. 2020.  
"Materials Data on NaAuSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203271.  https://www.osti.gov/servlets/purl/1203271. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1203271,

  title        = {Materials Data on NaAuSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaAuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Na–Se bond distances ranging from 2.98–3.19 Å. Au3+ is bonded in a distorted rectangular see-saw-like geometry to five Se2- atoms. There are a spread of Au–Se bond distances ranging from 2.50–3.38 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Au3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Au3+ atoms.},

  doi          = {10.17188/1203271},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203271

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