Materials Data on BaSr3O4 by Materials Project

doi:10.17188/1316615

Title: Materials Data on BaSr3O4 by Materials Project

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Abstract

BaSr3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with twelve equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.66 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Sr bond lengths are 2.66 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atomsmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-984729

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; BaSr3O4; Ba-O-Sr

OSTI Identifier:: 1316615

DOI:: https://doi.org/10.17188/1316615

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                    The Materials Project. Materials Data on BaSr3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316615.

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                    The Materials Project. Materials Data on BaSr3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316615

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                    The Materials Project. 2020.  
"Materials Data on BaSr3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316615.  https://www.osti.gov/servlets/purl/1316615. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1316615,

  title        = {Materials Data on BaSr3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSr3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with twelve equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.66 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Sr bond lengths are 2.66 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth 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 OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1316615},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316615

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