Materials Data on SrZrO3 by Materials Project

doi:10.17188/1269739

Title: Materials Data on SrZrO3 by Materials Project

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Abstract

SrZrO3 crystallizes in the cubic P2_13 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 twelve equivalent SrO12 cuboctahedra and faces with eight ZrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.99 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.08 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-557203

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; SrZrO3; O-Sr-Zr

OSTI Identifier:: 1269739

DOI:: https://doi.org/10.17188/1269739

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                    The Materials Project. Materials Data on SrZrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269739.

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                    The Materials Project. Materials Data on SrZrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269739

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                    The Materials Project. 2020.  
"Materials Data on SrZrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269739.  https://www.osti.gov/servlets/purl/1269739. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1269739,

  title        = {Materials Data on SrZrO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrZrO3 crystallizes in the cubic P2_13 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 twelve equivalent SrO12 cuboctahedra and faces with eight ZrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.99 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.08 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Zr4+ atoms.},

  doi          = {10.17188/1269739},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1269739

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