Materials Data on LiSiBiO4 by Materials Project

doi:10.17188/1290724

Title: Materials Data on LiSiBiO4 by Materials Project

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Abstract

LiSiBiO4 is Chalcostibite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are two inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-757159

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; LiSiBiO4; Bi-Li-O-Si

OSTI Identifier:: 1290724

DOI:: https://doi.org/10.17188/1290724

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                    The Materials Project. Materials Data on LiSiBiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290724.

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                    The Materials Project. Materials Data on LiSiBiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290724

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                    The Materials Project. 2020.  
"Materials Data on LiSiBiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290724.  https://www.osti.gov/servlets/purl/1290724. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1290724,

  title        = {Materials Data on LiSiBiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiSiBiO4 is Chalcostibite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.53 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.21–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Si4+, and one Bi3+ atom.},

  doi          = {10.17188/1290724},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1290724

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