Materials Data on Ca3Nb4(O6F)2 by Materials Project

doi:10.17188/1268118

Title: Materials Data on Ca3Nb4(O6F)2 by Materials Project

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Abstract

Ca3Nb4(O6F)2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.77 Å. Both Ca–F bond lengths are 2.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Nb5+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-554801

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; Ca3Nb4(O6F)2; Ca-F-Nb-O

OSTI Identifier:: 1268118

DOI:: https://doi.org/10.17188/1268118

Citation Formats


                    The Materials Project. Materials Data on Ca3Nb4(O6F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268118.

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                    The Materials Project. Materials Data on Ca3Nb4(O6F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268118

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                    The Materials Project. 2020.  
"Materials Data on Ca3Nb4(O6F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268118.  https://www.osti.gov/servlets/purl/1268118. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1268118,

  title        = {Materials Data on Ca3Nb4(O6F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Nb4(O6F)2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.77 Å. Both Ca–F bond lengths are 2.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Nb5+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.},

  doi          = {10.17188/1268118},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1268118

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