Materials Data on Ca2FeClO3 by Materials Project

doi:10.17188/1278991

Title: Materials Data on Ca2FeClO3 by Materials Project

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Abstract

Ca2FeO3Cl 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 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.44 Å. There are four shorter (2.98 Å) and one longer (3.22 Å) Ca–Cl bond lengths. 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 2.23–2.78 Å. Fe3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing FeClO5 square pyramids. There is one shorter (1.92 Å) and four longer (1.98 Å) Fe–O bond length. The Fe–Cl bond length is 2.94 Å. 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 14°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Fe3+more » atom.« less

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-630511

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; Ca2FeClO3; Ca-Cl-Fe-O

OSTI Identifier:: 1278991

DOI:: https://doi.org/10.17188/1278991

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                    The Materials Project. Materials Data on Ca2FeClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278991.

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                    The Materials Project. Materials Data on Ca2FeClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278991

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                    The Materials Project. 2020.  
"Materials Data on Ca2FeClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278991.  https://www.osti.gov/servlets/purl/1278991. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1278991,

  title        = {Materials Data on Ca2FeClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2FeO3Cl 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 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.44 Å. There are four shorter (2.98 Å) and one longer (3.22 Å) Ca–Cl bond lengths. 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 2.23–2.78 Å. Fe3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing FeClO5 square pyramids. There is one shorter (1.92 Å) and four longer (1.98 Å) Fe–O bond length. The Fe–Cl bond length is 2.94 Å. 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 14°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Fe3+ atom.},

  doi          = {10.17188/1278991},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278991

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