Materials Data on LiCaPrTeO6 by Materials Project

doi:10.17188/1207764

Title: Materials Data on LiCaPrTeO6 by Materials Project

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Abstract

LiCaPrTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.78 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There is five shorter (1.95 Å) and one longer (1.97 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ca2+, one Pr3+, and one Te6+ atom to form distorted corner-sharing OLiCaPrTe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, one Pr3+, and one Te6+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-40186

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; LiCaPrTeO6; Ca-Li-O-Pr-Te

OSTI Identifier:: 1207764

DOI:: https://doi.org/10.17188/1207764

Citation Formats


                    The Materials Project. Materials Data on LiCaPrTeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207764.

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                    The Materials Project. Materials Data on LiCaPrTeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207764

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                    The Materials Project. 2020.  
"Materials Data on LiCaPrTeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207764.  https://www.osti.gov/servlets/purl/1207764. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1207764,

  title        = {Materials Data on LiCaPrTeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCaPrTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.78 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There is five shorter (1.95 Å) and one longer (1.97 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ca2+, one Pr3+, and one Te6+ atom to form distorted corner-sharing OLiCaPrTe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, one Pr3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, one Pr3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ca2+, two equivalent Pr3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ca2+, two equivalent Pr3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Ca2+, one Pr3+, and one Te6+ atom to form distorted corner-sharing OLiCaPrTe tetrahedra.},

  doi          = {10.17188/1207764},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1207764

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