Materials Data on HfZrO4 by Materials Project

doi:10.17188/1289259

Title: Materials Data on HfZrO4 by Materials Project

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Abstract

HfZrO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-754134

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; HfZrO4; Hf-O-Zr

OSTI Identifier:: 1289259

DOI:: https://doi.org/10.17188/1289259

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                    The Materials Project. Materials Data on HfZrO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289259.

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                    The Materials Project. Materials Data on HfZrO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289259

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                    The Materials Project. 2020.  
"Materials Data on HfZrO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289259.  https://www.osti.gov/servlets/purl/1289259. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289259,

  title        = {Materials Data on HfZrO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfZrO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms.},

  doi          = {10.17188/1289259},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289259

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