Materials Data on Sr3CaO4 by Materials Project

doi:10.17188/1681453

Title: Materials Data on Sr3CaO4 by Materials Project

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Abstract

Sr3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.56 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and edges with twelve equivalent OSr4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form OSr4Ca2 octahedra that share corners with six equivalent OSr4Ca2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1079940

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; Sr3CaO4; Ca-O-Sr

OSTI Identifier:: 1681453

DOI:: https://doi.org/10.17188/1681453

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                    The Materials Project. Materials Data on Sr3CaO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681453.

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                    The Materials Project. Materials Data on Sr3CaO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681453

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                    The Materials Project. 2020.  
"Materials Data on Sr3CaO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681453.  https://www.osti.gov/servlets/purl/1681453. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1681453,

  title        = {Materials Data on Sr3CaO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.56 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and edges with twelve equivalent OSr4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form OSr4Ca2 octahedra that share corners with six equivalent OSr4Ca2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1681453},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1681453

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