Materials Data on Sr4TaFeO8 by Materials Project

doi:10.17188/1733397

Title: Materials Data on Sr4TaFeO8 by Materials Project

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Abstract

Sr4FeTaO8 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 2.43–2.83 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 2.48–2.83 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.05 Å) Ta–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.07 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Ta5+, and one Fe3+ atom to form distorted OSr4TaFe octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4TaFe octahedra, andmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1218412

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; Sr4TaFeO8; Fe-O-Sr-Ta

OSTI Identifier:: 1733397

DOI:: https://doi.org/10.17188/1733397

Citation Formats


                    The Materials Project. Materials Data on Sr4TaFeO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733397.

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                    The Materials Project. Materials Data on Sr4TaFeO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733397

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                    The Materials Project. 2020.  
"Materials Data on Sr4TaFeO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733397.  https://www.osti.gov/servlets/purl/1733397. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1733397,

  title        = {Materials Data on Sr4TaFeO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr4FeTaO8 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 2.43–2.83 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 2.48–2.83 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.05 Å) Ta–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.07 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Ta5+, and one Fe3+ atom to form distorted OSr4TaFe octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4TaFe octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–57°. 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 OSr4TaFe octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the third O2- site, O2- is bonded to five Sr2+ and one Ta5+ atom to form distorted OSr5Ta octahedra that share corners with seventeen OSr5Ta octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4TaFe octahedra. The corner-sharing octahedra tilt angles range from 0–56°.},

  doi          = {10.17188/1733397},

  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/10.17188/1733397

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