Materials Data on LiLa2HO3 by Materials Project

doi:10.17188/1199939

Title: Materials Data on LiLa2HO3 by Materials Project

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Abstract

LiLa2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.79 Å. There are two shorter (1.90 Å) and two longer (2.29 Å) Li–O bond lengths. La3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both La–H bond lengths are 2.59 Å. There are a spread of La–O bond distances ranging from 2.41–2.66 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent La3+ atoms to form distorted OLi2La4 octahedra that share corners with fourteen OLi2La4 octahedra, edges with two equivalent OLi2La4 octahedra, and faces with four equivalent OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent La3+ atoms to form distorted OLiLa5 octahedra that share corners with eleven OLi2La4 octahedra, edges with eight equivalent OLiLa5more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-24148

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; LiLa2HO3; H-La-Li-O

OSTI Identifier:: 1199939

DOI:: https://doi.org/10.17188/1199939

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                    The Materials Project. Materials Data on LiLa2HO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199939.

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                    The Materials Project. Materials Data on LiLa2HO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199939

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                    The Materials Project. 2020.  
"Materials Data on LiLa2HO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199939.  https://www.osti.gov/servlets/purl/1199939. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199939,

  title        = {Materials Data on LiLa2HO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiLa2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.79 Å. There are two shorter (1.90 Å) and two longer (2.29 Å) Li–O bond lengths. La3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both La–H bond lengths are 2.59 Å. There are a spread of La–O bond distances ranging from 2.41–2.66 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent La3+ atoms to form distorted OLi2La4 octahedra that share corners with fourteen OLi2La4 octahedra, edges with two equivalent OLi2La4 octahedra, and faces with four equivalent OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent La3+ atoms to form distorted OLiLa5 octahedra that share corners with eleven OLi2La4 octahedra, edges with eight equivalent OLiLa5 octahedra, and faces with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.},

  doi          = {10.17188/1199939},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199939

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