Materials Data on LiSi2BiO6 by Materials Project

doi:10.17188/1291645

Title: Materials Data on LiSi2BiO6 by Materials Project

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Abstract

LiSi2BiO6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.95 Å) and two longer (2.07 Å) Li–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-760468

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; LiSi2BiO6; Bi-Li-O-Si

OSTI Identifier:: 1291645

DOI:: https://doi.org/10.17188/1291645

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                    The Materials Project. Materials Data on LiSi2BiO6 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1291645.

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                    The Materials Project. Materials Data on LiSi2BiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291645

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                    The Materials Project. 2017.  
"Materials Data on LiSi2BiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291645.  https://www.osti.gov/servlets/purl/1291645. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1291645,

  title        = {Materials Data on LiSi2BiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiSi2BiO6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.95 Å) and two longer (2.07 Å) Li–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.},

  doi          = {10.17188/1291645},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1291645

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