Materials Data on NdTlS2 by Materials Project

doi:10.17188/1207208

Title: Materials Data on NdTlS2 by Materials Project

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Abstract

NdTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent S2- atoms to form NdS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–S bond lengths are 2.86 Å. Tl1+ is bonded to six equivalent S2- atoms to form TlS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 3.28 Å. S2- is bonded to three equivalent Nd3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SNd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-3664

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; NdTlS2; Nd-S-Tl

OSTI Identifier:: 1207208

DOI:: https://doi.org/10.17188/1207208

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                    The Materials Project. Materials Data on NdTlS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207208.

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                    The Materials Project. Materials Data on NdTlS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207208

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                    The Materials Project. 2020.  
"Materials Data on NdTlS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207208.  https://www.osti.gov/servlets/purl/1207208. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1207208,

  title        = {Materials Data on NdTlS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent S2- atoms to form NdS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–S bond lengths are 2.86 Å. Tl1+ is bonded to six equivalent S2- atoms to form TlS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with six equivalent NdS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 3.28 Å. S2- is bonded to three equivalent Nd3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SNd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1207208},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207208

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