Materials Data on Li2HfO3 by Materials Project

doi:10.17188/1289913

Title: Materials Data on Li2HfO3 by Materials Project

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Abstract

Li2HfO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent HfO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent HfO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Hf–O bond distances ranging from 2.08–2.11 Å.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-755352

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; Li2HfO3; Hf-Li-O

OSTI Identifier:: 1289913

DOI:: https://doi.org/10.17188/1289913

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                    The Materials Project. Materials Data on Li2HfO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289913.

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                    The Materials Project. Materials Data on Li2HfO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289913

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                    The Materials Project. 2020.  
"Materials Data on Li2HfO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289913.  https://www.osti.gov/servlets/purl/1289913. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1289913,

  title        = {Materials Data on Li2HfO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2HfO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent HfO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent HfO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Hf–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.},

  doi          = {10.17188/1289913},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289913

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