Materials Data on Li2PrO3 by Materials Project

doi:10.17188/1266981

Title: Materials Data on Li2PrO3 by Materials Project

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Abstract

Li2PrO3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent PrO6 octahedra, corners with six equivalent LiO5 trigonal bipyramids, edges with four equivalent PrO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent PrO6 octahedra, and edges with eight equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.30 Å) and four longer (2.37 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Pr4+ atoms to form OLi4Pr2 octahedra that share corners with two equivalent OLi4Pr2 octahedra, corners with four equivalent OLi3Pr2 trigonal bipyramids, edges with two equivalent OLi4Pr2 octahedra, and edges with eight equivalent OLi3Pr2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-5446

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; Li2PrO3; Li-O-Pr

OSTI Identifier:: 1266981

DOI:: https://doi.org/10.17188/1266981

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                    The Materials Project. Materials Data on Li2PrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266981.

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                    The Materials Project. Materials Data on Li2PrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266981

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                    The Materials Project. 2020.  
"Materials Data on Li2PrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266981.  https://www.osti.gov/servlets/purl/1266981. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1266981,

  title        = {Materials Data on Li2PrO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2PrO3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent PrO6 octahedra, corners with six equivalent LiO5 trigonal bipyramids, edges with four equivalent PrO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent PrO6 octahedra, and edges with eight equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.30 Å) and four longer (2.37 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Pr4+ atoms to form OLi4Pr2 octahedra that share corners with two equivalent OLi4Pr2 octahedra, corners with four equivalent OLi3Pr2 trigonal bipyramids, edges with two equivalent OLi4Pr2 octahedra, and edges with eight equivalent OLi3Pr2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and two equivalent Pr4+ atoms to form OLi3Pr2 trigonal bipyramids that share corners with two equivalent OLi4Pr2 octahedra, corners with six equivalent OLi3Pr2 trigonal bipyramids, edges with four equivalent OLi4Pr2 octahedra, and edges with three equivalent OLi3Pr2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°.},

  doi          = {10.17188/1266981},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1266981

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