Materials Data on LiPr2IrO6 by Materials Project

doi:10.17188/1188461

Title: Materials Data on LiPr2IrO6 by Materials Project

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Abstract

LiPr2IrO6 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 IrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.75 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Pr3+, and one Ir5+ atom to form distorted corner-sharing OLiPr2Ir tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ir5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-11906

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; LiPr2IrO6; Ir-Li-O-Pr

OSTI Identifier:: 1188461

DOI:: https://doi.org/10.17188/1188461

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                    The Materials Project. Materials Data on LiPr2IrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188461.

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                    The Materials Project. Materials Data on LiPr2IrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188461

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                    The Materials Project. 2020.  
"Materials Data on LiPr2IrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188461.  https://www.osti.gov/servlets/purl/1188461. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1188461,

  title        = {Materials Data on LiPr2IrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiPr2IrO6 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 IrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.75 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Pr3+, and one Ir5+ atom to form distorted corner-sharing OLiPr2Ir tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ir5+ atom.},

  doi          = {10.17188/1188461},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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