Materials Data on Gd2HfO5 by Materials Project

doi:10.17188/1289224

Title: Materials Data on Gd2HfO5 by Materials Project

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Abstract

Gd2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.50 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Hf–O bond distances ranging from 2.03–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OGd3Hf tetrahedra. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Hf4+ atoms to form distorted OGd2Hf2 tetrahedra that share corners with four OGd2Hf2 tetrahedra and edges with four equivalent OGd3Hf tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-754041

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; Gd2HfO5; Gd-Hf-O

OSTI Identifier:: 1289224

DOI:: https://doi.org/10.17188/1289224

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                    The Materials Project. Materials Data on Gd2HfO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289224.

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                    The Materials Project. Materials Data on Gd2HfO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289224

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                    The Materials Project. 2020.  
"Materials Data on Gd2HfO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289224.  https://www.osti.gov/servlets/purl/1289224. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1289224,

  title        = {Materials Data on Gd2HfO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.50 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Hf–O bond distances ranging from 2.03–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OGd3Hf tetrahedra. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Hf4+ atoms to form distorted OGd2Hf2 tetrahedra that share corners with four OGd2Hf2 tetrahedra and edges with four equivalent OGd3Hf tetrahedra.},

  doi          = {10.17188/1289224},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1289224

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