Materials Data on Li3GaGeO5 by Materials Project

doi:10.17188/1192628

Title: Materials Data on Li3GaGeO5 by Materials Project

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Abstract

Li3GaGeO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 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 three equivalent GaO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-17685

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; Li3GaGeO5; Ga-Ge-Li-O

OSTI Identifier:: 1192628

DOI:: https://doi.org/10.17188/1192628

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                    The Materials Project. Materials Data on Li3GaGeO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192628.

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                    The Materials Project. Materials Data on Li3GaGeO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192628

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                    The Materials Project. 2020.  
"Materials Data on Li3GaGeO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192628.  https://www.osti.gov/servlets/purl/1192628. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1192628,

  title        = {Materials Data on Li3GaGeO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3GaGeO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 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 three equivalent GaO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Ga3+, and one Ge4+ atom to form corner-sharing OLi2GaGe tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ga3+, and one Ge4+ atom to form corner-sharing OLi2GaGe tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra.},

  doi          = {10.17188/1192628},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1192628

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