Materials Data on Sr2HfO4 by Materials Project

doi:10.17188/1288702

Title: Materials Data on Sr2HfO4 by Materials Project

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Abstract

Sr2HfO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.87 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.07 Å) and two longer (2.12 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OSr5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-752581

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; Sr2HfO4; Hf-O-Sr

OSTI Identifier:: 1288702

DOI:: https://doi.org/10.17188/1288702

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                    The Materials Project. Materials Data on Sr2HfO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288702.

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                    The Materials Project. Materials Data on Sr2HfO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288702

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                    The Materials Project. 2020.  
"Materials Data on Sr2HfO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288702.  https://www.osti.gov/servlets/purl/1288702. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288702,

  title        = {Materials Data on Sr2HfO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2HfO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.87 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.07 Å) and two longer (2.12 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OSr5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms.},

  doi          = {10.17188/1288702},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288702

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