Materials Data on Li(RuO2)2 by Materials Project

doi:10.17188/1662489

Title: Materials Data on Li(RuO2)2 by Materials Project

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Abstract

LiRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.81 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-1193147

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; Li(RuO2)2; Li-O-Ru

OSTI Identifier:: 1662489

DOI:: https://doi.org/10.17188/1662489

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                    The Materials Project. Materials Data on Li(RuO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662489.

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                    The Materials Project. Materials Data on Li(RuO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662489

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                    The Materials Project. 2020.  
"Materials Data on Li(RuO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662489.  https://www.osti.gov/servlets/purl/1662489. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1662489,

  title        = {Materials Data on Li(RuO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.81 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids.},

  doi          = {10.17188/1662489},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1662489

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