Materials Data on NaTlO2 by Materials Project

doi:10.17188/1652695

Title: Materials Data on NaTlO2 by Materials Project

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Abstract

NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Na–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Tl3+ atoms to form ONa4Tl2 octahedra that share corners with six equivalent ONa4Tl2 octahedra and edges with twelve ONa2Tl4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-1220857

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; NaTlO2; Na-O-Tl

OSTI Identifier:: 1652695

DOI:: https://doi.org/10.17188/1652695

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                    The Materials Project. Materials Data on NaTlO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652695.

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                    The Materials Project. Materials Data on NaTlO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652695

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                    The Materials Project. 2020.  
"Materials Data on NaTlO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652695.  https://www.osti.gov/servlets/purl/1652695. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1652695,

  title        = {Materials Data on NaTlO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Na–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Tl3+ atoms to form ONa4Tl2 octahedra that share corners with six equivalent ONa4Tl2 octahedra and edges with twelve ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1652695},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652695

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