Materials Data on CaCuF5 by Materials Project

doi:10.17188/1320550

Title: Materials Data on CaCuF5 by Materials Project

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Abstract

CaCuF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of Ca–F bond distances ranging from 2.22–2.45 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–F bond distances ranging from 1.85–2.01 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a linearmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mvc-3399

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; CaCuF5; Ca-Cu-F

OSTI Identifier:: 1320550

DOI:: https://doi.org/10.17188/1320550

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                    The Materials Project. Materials Data on CaCuF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320550.

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                    The Materials Project. Materials Data on CaCuF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320550

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                    The Materials Project. 2020.  
"Materials Data on CaCuF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320550.  https://www.osti.gov/servlets/purl/1320550. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1320550,

  title        = {Materials Data on CaCuF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCuF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of Ca–F bond distances ranging from 2.22–2.45 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–F bond distances ranging from 1.85–2.01 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Cu3+ atoms.},

  doi          = {10.17188/1320550},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1320550

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