Materials Data on LiLa2ReO6 by Materials Project

doi:10.17188/1685536

Title: Materials Data on LiLa2ReO6 by Materials Project

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Abstract

LiLa2ReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There is four shorter (1.98 Å) and two longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Re5+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent La3+, and one Re5+ atom to form distorted corner-sharing OLiLa2Re tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1190023

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; LiLa2ReO6; La-Li-O-Re

OSTI Identifier:: 1685536

DOI:: https://doi.org/10.17188/1685536

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                    The Materials Project. Materials Data on LiLa2ReO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685536.

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                    The Materials Project. Materials Data on LiLa2ReO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685536

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                    The Materials Project. 2020.  
"Materials Data on LiLa2ReO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685536.  https://www.osti.gov/servlets/purl/1685536. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1685536,

  title        = {Materials Data on LiLa2ReO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiLa2ReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There is four shorter (1.98 Å) and two longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Re5+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent La3+, and one Re5+ atom to form distorted corner-sharing OLiLa2Re tetrahedra.},

  doi          = {10.17188/1685536},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685536

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