Materials Data on BaSr(FeO3)2 by Materials Project

doi:10.17188/1711203

Title: Materials Data on BaSr(FeO3)2 by Materials Project

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Abstract

BaSr(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.87 Å) Ba–O bond lengths. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.81 Å) Sr–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent O sites. In the first O site, O is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1227735

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; BaSr(FeO3)2; Ba-Fe-O-Sr

OSTI Identifier:: 1711203

DOI:: https://doi.org/10.17188/1711203

Citation Formats


                    The Materials Project. Materials Data on BaSr(FeO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711203.

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                    The Materials Project. Materials Data on BaSr(FeO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711203

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                    The Materials Project. 2020.  
"Materials Data on BaSr(FeO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711203.  https://www.osti.gov/servlets/purl/1711203. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1711203,

  title        = {Materials Data on BaSr(FeO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSr(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.87 Å) Ba–O bond lengths. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.81 Å) Sr–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the second O site, O is bonded to four equivalent Ba and two equivalent Fe atoms to form distorted OBa4Fe2 octahedra that share corners with twenty OBa4Fe2 octahedra, edges with four equivalent OBa4Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with eighteen OBa4Fe2 octahedra, edges with four equivalent OBa2Sr2Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.},

  doi          = {10.17188/1711203},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1711203

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