Materials Data on Li8HfO6 by Materials Project

doi:10.17188/1288846

Title: Materials Data on Li8HfO6 by Materials Project

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Abstract

Li8HfO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one HfO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent HfO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.42 Å) Li–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Hf–O bond lengths are 2.12 Å. O2- is bonded in a 7-coordinate geometry tomore » six Li1+ and one Hf4+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-752922

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; Li8HfO6; Hf-Li-O

OSTI Identifier:: 1288846

DOI:: https://doi.org/10.17188/1288846

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                    The Materials Project. Materials Data on Li8HfO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288846.

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                    The Materials Project. Materials Data on Li8HfO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288846

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                    The Materials Project. 2020.  
"Materials Data on Li8HfO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288846.  https://www.osti.gov/servlets/purl/1288846. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1288846,

  title        = {Materials Data on Li8HfO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li8HfO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one HfO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent HfO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.42 Å) Li–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Hf–O bond lengths are 2.12 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Hf4+ atom.},

  doi          = {10.17188/1288846},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1288846

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