Materials Data on Ca2FeCuSO3 by Materials Project

doi:10.17188/1684548

Title: Materials Data on Ca2FeCuSO3 by Materials Project

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Abstract

Ca2CuFeO3S crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ca–S bond lengths are 3.08 Å. All Ca–O bond lengths are 2.43 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.77 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.91 Å) and four longer (1.97 Å) Fe–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.43 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1105354

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; Ca2FeCuSO3; Ca-Cu-Fe-O-S

OSTI Identifier:: 1684548

DOI:: https://doi.org/10.17188/1684548

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                    The Materials Project. Materials Data on Ca2FeCuSO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684548.

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                    The Materials Project. Materials Data on Ca2FeCuSO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684548

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                    The Materials Project. 2020.  
"Materials Data on Ca2FeCuSO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684548.  https://www.osti.gov/servlets/purl/1684548. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1684548,

  title        = {Materials Data on Ca2FeCuSO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2CuFeO3S crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ca–S bond lengths are 3.08 Å. All Ca–O bond lengths are 2.43 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.77 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.91 Å) and four longer (1.97 Å) Fe–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.43 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa5Fe octahedra. The corner-sharing octahedral tilt angles are 15°.},

  doi          = {10.17188/1684548},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1684548

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