Materials Data on La2HfO5 by Materials Project

doi:10.17188/1300315

Title: Materials Data on La2HfO5 by Materials Project

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Abstract

La2HfO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four equivalent HfO6 octahedra, and edges with six LaO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of La–O bond distances ranging from 2.45–2.48 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four LaO6 octahedra, corners with four equivalent HfO6 octahedra, and edges with four LaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of La–O bond distances ranging from 2.34–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with eight LaO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 34–64°. There are a spread of Hf–O bond distances ranging from 2.03–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-771121

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; La2HfO5; Hf-La-O

OSTI Identifier:: 1300315

DOI:: https://doi.org/10.17188/1300315

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                    The Materials Project. Materials Data on La2HfO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300315.

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                    The Materials Project. Materials Data on La2HfO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300315

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                    The Materials Project. 2020.  
"Materials Data on La2HfO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300315.  https://www.osti.gov/servlets/purl/1300315. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1300315,

  title        = {Materials Data on La2HfO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2HfO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four equivalent HfO6 octahedra, and edges with six LaO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of La–O bond distances ranging from 2.45–2.48 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four LaO6 octahedra, corners with four equivalent HfO6 octahedra, and edges with four LaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of La–O bond distances ranging from 2.34–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with eight LaO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 34–64°. There are a spread of Hf–O bond distances ranging from 2.03–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with ten OLa4 tetrahedra and edges with three OLa3Hf tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms. In the third O2- site, O2- is bonded to three La3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OLa3Hf tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent La3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OLa3Hf tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Hf4+ atom.},

  doi          = {10.17188/1300315},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1300315

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