Materials Data on Li3Tc by Materials Project

doi:10.17188/1315188

Title: Materials Data on Li3Tc by Materials Project

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Abstract

Li3Tc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Tc3- atoms to form LiTc4 tetrahedra that share corners with twelve equivalent LiTc6 octahedra, corners with sixteen equivalent LiTc4 tetrahedra, edges with six equivalent LiTc4 tetrahedra, and faces with four equivalent LiTc6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–Tc bond lengths are 2.69 Å. In the second Li1+ site, Li1+ is bonded to six equivalent Tc3- atoms to form LiTc6 octahedra that share corners with six equivalent LiTc6 octahedra, corners with twenty-four equivalent LiTc4 tetrahedra, edges with twelve equivalent LiTc6 octahedra, and faces with eight equivalent LiTc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Tc bond lengths are 3.10 Å. Tc3- is bonded in a distorted body-centered cubic geometry to fourteen Li1+ atoms.

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-976334

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; Li3Tc; Li-Tc

OSTI Identifier:: 1315188

DOI:: https://doi.org/10.17188/1315188

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                    The Materials Project. Materials Data on Li3Tc by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315188.

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                    The Materials Project. Materials Data on Li3Tc by Materials Project.  United States.  doi:https://doi.org/10.17188/1315188

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                    The Materials Project. 2020.  
"Materials Data on Li3Tc by Materials Project".  United States.  doi:https://doi.org/10.17188/1315188.  https://www.osti.gov/servlets/purl/1315188. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1315188,

  title        = {Materials Data on Li3Tc by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3Tc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Tc3- atoms to form LiTc4 tetrahedra that share corners with twelve equivalent LiTc6 octahedra, corners with sixteen equivalent LiTc4 tetrahedra, edges with six equivalent LiTc4 tetrahedra, and faces with four equivalent LiTc6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–Tc bond lengths are 2.69 Å. In the second Li1+ site, Li1+ is bonded to six equivalent Tc3- atoms to form LiTc6 octahedra that share corners with six equivalent LiTc6 octahedra, corners with twenty-four equivalent LiTc4 tetrahedra, edges with twelve equivalent LiTc6 octahedra, and faces with eight equivalent LiTc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Tc bond lengths are 3.10 Å. Tc3- is bonded in a distorted body-centered cubic geometry to fourteen Li1+ atoms.},

  doi          = {10.17188/1315188},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1315188

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