Materials Data on Sr2ZrO4 by Materials Project

doi:10.17188/1355641

Title: Materials Data on Sr2ZrO4 by Materials Project

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Abstract

Sr2ZrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.96 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.13 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Zr4+ atom to form distorted OSr5Zr octahedra that share corners with seventeen OSr4Zr2 octahedra, edges with eight equivalent OSr5Zr octahedra, and faces with four equivalent OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1025349

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; Sr2ZrO4; O-Sr-Zr

OSTI Identifier:: 1355641

DOI:: https://doi.org/10.17188/1355641

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                    The Materials Project. Materials Data on Sr2ZrO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1355641.

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                    The Materials Project. Materials Data on Sr2ZrO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1355641

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                    The Materials Project. 2020.  
"Materials Data on Sr2ZrO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1355641.  https://www.osti.gov/servlets/purl/1355641. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1355641,

  title        = {Materials Data on Sr2ZrO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2ZrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.96 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.13 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Zr4+ atom to form distorted OSr5Zr octahedra that share corners with seventeen OSr4Zr2 octahedra, edges with eight equivalent OSr5Zr octahedra, and faces with four equivalent OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.},

  doi          = {10.17188/1355641},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1355641

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