Materials Data on CaFeReO6 by Materials Project

doi:10.17188/1318737

Title: Materials Data on CaFeReO6 by Materials Project

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Abstract

CaReFeO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of Re–O bond distances ranging from 1.86–1.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Re7+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+,more »« less

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mvc-13123

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; CaFeReO6; Ca-Fe-O-Re

OSTI Identifier:: 1318737

DOI:: https://doi.org/10.17188/1318737

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                    The Materials Project. Materials Data on CaFeReO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318737.

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                    The Materials Project. Materials Data on CaFeReO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318737

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                    The Materials Project. 2020.  
"Materials Data on CaFeReO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318737.  https://www.osti.gov/servlets/purl/1318737. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1318737,

  title        = {Materials Data on CaFeReO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaReFeO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of Re–O bond distances ranging from 1.86–1.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Re7+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Re7+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re7+, and one Fe3+ atom.},

  doi          = {10.17188/1318737},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1318737

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