Materials Data on Li2ThN2 by Materials Project

doi:10.17188/1201710

Title: Materials Data on Li2ThN2 by Materials Project

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Abstract

Li2ThN2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with six ThN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three ThN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Li–N bond distances ranging from 2.05–2.40 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Th–N bond lengths are 2.48 Å. In the second Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six ThN6 octahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.47 Å) and three longer (2.49 Å) Th–N bond lengths. N3- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three Th4+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-27487

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; Li2ThN2; Li-N-Th

OSTI Identifier:: 1201710

DOI:: https://doi.org/10.17188/1201710

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                    The Materials Project. Materials Data on Li2ThN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201710.

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                    The Materials Project. Materials Data on Li2ThN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201710

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                    The Materials Project. 2020.  
"Materials Data on Li2ThN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201710.  https://www.osti.gov/servlets/purl/1201710. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1201710,

  title        = {Materials Data on Li2ThN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2ThN2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with six ThN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three ThN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Li–N bond distances ranging from 2.05–2.40 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Th–N bond lengths are 2.48 Å. In the second Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six ThN6 octahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.47 Å) and three longer (2.49 Å) Th–N bond lengths. N3- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three Th4+ atoms.},

  doi          = {10.17188/1201710},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201710

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