Materials Data on LiLa4CuO8 by Materials Project

doi:10.17188/1683166

Title: Materials Data on LiLa4CuO8 by Materials Project

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Abstract

LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–O bond distances ranging from 1.91–2.36 Å. 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 2.35–2.80 Å. In the second 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 2.38–2.79 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.82–2.35 Å. There are five 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 themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1222453

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:: 1683166

DOI:: https://doi.org/10.17188/1683166

Citation Formats


                    The Materials Project. Materials Data on LiLa4CuO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683166.

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                    The Materials Project. Materials Data on LiLa4CuO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683166

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                    The Materials Project. 2020.  
"Materials Data on LiLa4CuO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683166.  https://www.osti.gov/servlets/purl/1683166. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1683166,

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

  author       = {The Materials Project},

  abstractNote = {LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–O bond distances ranging from 1.91–2.36 Å. 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 2.35–2.80 Å. In the second 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 2.38–2.79 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.82–2.35 Å. There are five 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 to two equivalent Li1+ and four La3+ atoms to form distorted OLi2La4 octahedra that share corners with four OLiLa5 octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with four equivalent OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the third O2- site, O2- is bonded to four La3+ and two equivalent Cu3+ atoms to form distorted OLa4Cu2 octahedra that share corners with twelve OLiLa5 octahedra and edges with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLi2La4 octahedra, edges with four equivalent OLiLa5 octahedra, and faces with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.},

  doi          = {10.17188/1683166},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1683166

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