Materials Data on Ca3Ta4(O6F)2 by Materials Project

doi:10.17188/1708636

Title: Materials Data on Ca3Ta4(O6F)2 by Materials Project

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Abstract

Ca3Ta4(O6F)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with four equivalent CaO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are two shorter (2.62 Å) and four longer (2.66 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.23 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ta5+ atoms. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1227686

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; Ca3Ta4(O6F)2; Ca-F-O-Ta

OSTI Identifier:: 1708636

DOI:: https://doi.org/10.17188/1708636

Citation Formats


                    The Materials Project. Materials Data on Ca3Ta4(O6F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708636.

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                    The Materials Project. Materials Data on Ca3Ta4(O6F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708636

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                    The Materials Project. 2020.  
"Materials Data on Ca3Ta4(O6F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708636.  https://www.osti.gov/servlets/purl/1708636. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1708636,

  title        = {Materials Data on Ca3Ta4(O6F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Ta4(O6F)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with four equivalent CaO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are two shorter (2.62 Å) and four longer (2.66 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.23 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ta5+ atoms. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.},

  doi          = {10.17188/1708636},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1708636

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