Materials Data on BaCdFeF7 by Materials Project

doi:10.17188/1743741

Title: Materials Data on BaCdFeF7 by Materials Project

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Abstract

BaFeCdF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.20 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–F bond distances ranging from 1.92–2.02 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Cd–F bond distances ranging from 2.20–2.36 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.23–2.70 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Cd2+more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1214477

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; BaCdFeF7; Ba-Cd-F-Fe

OSTI Identifier:: 1743741

DOI:: https://doi.org/10.17188/1743741

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                    The Materials Project. Materials Data on BaCdFeF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743741.

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                    The Materials Project. Materials Data on BaCdFeF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743741

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                    The Materials Project. 2020.  
"Materials Data on BaCdFeF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743741.  https://www.osti.gov/servlets/purl/1743741. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1743741,

  title        = {Materials Data on BaCdFeF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaFeCdF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.20 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–F bond distances ranging from 1.92–2.02 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Cd–F bond distances ranging from 2.20–2.36 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.23–2.70 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Cd2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Cd2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom.},

  doi          = {10.17188/1743741},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1743741

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