Materials Data on Sr4FeRuO8 by Materials Project

doi:10.17188/1718754

Title: Materials Data on Sr4FeRuO8 by Materials Project

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Abstract

Sr4FeRuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.45–2.81 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 2.48–2.81 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.03 Å) Ru–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.05 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Ru5+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1218399

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; Sr4FeRuO8; Fe-O-Ru-Sr

OSTI Identifier:: 1718754

DOI:: https://doi.org/10.17188/1718754

Citation Formats


                    The Materials Project. Materials Data on Sr4FeRuO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718754.

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                    The Materials Project. Materials Data on Sr4FeRuO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718754

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                    The Materials Project. 2020.  
"Materials Data on Sr4FeRuO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718754.  https://www.osti.gov/servlets/purl/1718754. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1718754,

  title        = {Materials Data on Sr4FeRuO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr4FeRuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.45–2.81 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 2.48–2.81 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.03 Å) Ru–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.05 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Ru5+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°.},

  doi          = {10.17188/1718754},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1718754

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