Materials Data on Li8SiO6 by Materials Project

doi:10.17188/1202652

Title: Materials Data on Li8SiO6 by Materials Project

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Abstract

Li8SiO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Si4+ atom tomore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-28549

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; Li8SiO6; Li-O-Si

OSTI Identifier:: 1202652

DOI:: https://doi.org/10.17188/1202652

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                    The Materials Project. Materials Data on Li8SiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202652.

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                    The Materials Project. Materials Data on Li8SiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202652

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                    The Materials Project. 2020.  
"Materials Data on Li8SiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202652.  https://www.osti.gov/servlets/purl/1202652. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1202652,

  title        = {Materials Data on Li8SiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li8SiO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form corner-sharing OLi4Si trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.},

  doi          = {10.17188/1202652},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202652

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