Materials Data on LiNbO3 by Materials Project

doi:10.17188/1184005

Title: Materials Data on LiNbO3 by Materials Project

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Abstract

LiNbO3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, corners with six equivalent LiO6 pentagonal pyramids, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.09 Å) and three longer (2.27 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent NbO6 octahedra, corners with three equivalent LiO6 pentagonal pyramids, edges with three equivalent LiO6 pentagonal pyramids, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-3731

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Li-Nb-O; LiNbO3; crystal structure

OSTI Identifier:: 1184005

DOI:: https://doi.org/10.17188/1184005

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                    Materials Data on LiNbO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1184005.

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                    Materials Data on LiNbO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1184005

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                    2020.  
"Materials Data on LiNbO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1184005.  https://www.osti.gov/servlets/purl/1184005. Pub date:Wed Jul 15 04:00:00 UTC 2020

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@article{osti_1184005,

  title        = {Materials Data on LiNbO3 by Materials Project},

  
  abstractNote = {LiNbO3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, corners with six equivalent LiO6 pentagonal pyramids, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.09 Å) and three longer (2.27 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent NbO6 octahedra, corners with three equivalent LiO6 pentagonal pyramids, edges with three equivalent LiO6 pentagonal pyramids, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1184005},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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