Materials Data on Sr3Hf2O7 by Materials Project

doi:10.17188/1306416

Title: Materials Data on Sr3Hf2O7 by Materials Project

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Abstract

Sr3Hf2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are eight shorter (2.91 Å) and four longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.93 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five equivalent HfO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Hf–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-779517

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; Sr3Hf2O7; Hf-O-Sr

OSTI Identifier:: 1306416

DOI:: https://doi.org/10.17188/1306416

Citation Formats


                    The Materials Project. Materials Data on Sr3Hf2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306416.

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                    The Materials Project. Materials Data on Sr3Hf2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306416

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                    The Materials Project. 2020.  
"Materials Data on Sr3Hf2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306416.  https://www.osti.gov/servlets/purl/1306416. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1306416,

  title        = {Materials Data on Sr3Hf2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3Hf2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are eight shorter (2.91 Å) and four longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.93 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five equivalent HfO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Hf–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles are 10°.},

  doi          = {10.17188/1306416},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1306416

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