Materials Data on CaMoF5 by Materials Project

doi:10.17188/1320681

Title: Materials Data on CaMoF5 by Materials Project

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Abstract

CaMoF5 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 MoF6 octahedra, edges with two equivalent MoF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–47°. There are a spread of Ca–F bond distances ranging from 2.22–2.55 Å. Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with two equivalent MoF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–F bond distances ranging from 2.06–2.13 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 Mo3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Mo3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Mo3+ atom. In the fourth F1- site, F1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mvc-3735

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; CaMoF5; Ca-F-Mo

OSTI Identifier:: 1320681

DOI:: https://doi.org/10.17188/1320681

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                    The Materials Project. Materials Data on CaMoF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320681.

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                    The Materials Project. Materials Data on CaMoF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320681

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                    The Materials Project. 2020.  
"Materials Data on CaMoF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320681.  https://www.osti.gov/servlets/purl/1320681. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1320681,

  title        = {Materials Data on CaMoF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMoF5 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 MoF6 octahedra, edges with two equivalent MoF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–47°. There are a spread of Ca–F bond distances ranging from 2.22–2.55 Å. Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with two equivalent MoF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–F bond distances ranging from 2.06–2.13 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 Mo3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Mo3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Mo3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mo3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Mo3+ atoms.},

  doi          = {10.17188/1320681},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1320681

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