Materials Data on Sr2YFeCu2O7 by Materials Project

doi:10.17188/1749129

Title: Materials Data on Sr2YFeCu2O7 by Materials Project

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Abstract

Sr2YFeCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.93 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.41 Å) Y–O bond lengths. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.94 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, andmore »« less

Authors:: The Materials Project

Publication Date:: Tue May 05 00:00:00 EDT 2020

Other Number(s):: mp-1218472

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; Sr2YFeCu2O7; Cu-Fe-O-Sr-Y

OSTI Identifier:: 1749129

DOI:: https://doi.org/10.17188/1749129

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                    The Materials Project. Materials Data on Sr2YFeCu2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749129.

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                    The Materials Project. Materials Data on Sr2YFeCu2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749129

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                    The Materials Project. 2020.  
"Materials Data on Sr2YFeCu2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749129.  https://www.osti.gov/servlets/purl/1749129. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1749129,

  title        = {Materials Data on Sr2YFeCu2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2YFeCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.93 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.41 Å) Y–O bond lengths. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.94 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms.},

  doi          = {10.17188/1749129},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 05 00:00:00 EDT 2020},

  month        = {Tue May 05 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1749129

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