Materials Data on NaBiS2 by Materials Project

doi:10.17188/1744569

Title: Materials Data on NaBiS2 by Materials Project

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Abstract

NaBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.89 Å) Na–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.89 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Bi3+ atoms to form SNa4Bi2 octahedra that share corners with six equivalent SNa4Bi2 octahedra and edges with twelve SNa2Bi4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1221122

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; NaBiS2; Bi-Na-S

OSTI Identifier:: 1744569

DOI:: https://doi.org/10.17188/1744569

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                    The Materials Project. Materials Data on NaBiS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744569.

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                    The Materials Project. Materials Data on NaBiS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744569

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                    The Materials Project. 2020.  
"Materials Data on NaBiS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744569.  https://www.osti.gov/servlets/purl/1744569. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1744569,

  title        = {Materials Data on NaBiS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.89 Å) Na–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.89 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Bi3+ atoms to form SNa4Bi2 octahedra that share corners with six equivalent SNa4Bi2 octahedra and edges with twelve SNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1744569},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744569

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