Materials Data on LiLa4CuO8 by Materials Project

doi:10.17188/1196949

Title: Materials Data on LiLa4CuO8 by Materials Project

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Abstract

LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.37 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.46 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-21496

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; LiLa4CuO8; Cu-La-Li-O

OSTI Identifier:: 1196949

DOI:: https://doi.org/10.17188/1196949

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                    The Materials Project. Materials Data on LiLa4CuO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196949.

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                    The Materials Project. Materials Data on LiLa4CuO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196949

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                    The Materials Project. 2020.  
"Materials Data on LiLa4CuO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196949.  https://www.osti.gov/servlets/purl/1196949. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1196949,

  title        = {Materials Data on LiLa4CuO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.37 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.46 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the third O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form a mixture of distorted edge and corner-sharing OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–23°.},

  doi          = {10.17188/1196949},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1196949

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