Inorganic Solid Phases

KCaNb2O6F Crystal Structure

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General Information

  • Phase Label(s): KCaNb2O6F
  • Structure Class(es): pyrochlore family
  • Classification by Properties: nonmetal
  • Mineral Name(s): –
  • Pearson Symbol: cF88
  • Space Group: 227
  • Phase Prototype: (Na0.5Ca0.5)2Nb2O6F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; South Korea, Daejeon, Korea Atomic Energy Research Institute, HANARO reactor, HRPD (determination of structural parameters), neutrons; λ = 0.18348 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): fluoride, oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement; 25 variables, RP = 0.0408; wRP = 0.0564; RB = 0.0253
  • Sample Detail(s): powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: KCaNb2O6F
  • Alphabetic Formula: CaFKNb2O6
  • Published Formula: KCaNb2O6F
  • Refined Formula: CaFKNb2O6
  • Wyckoff Sequence: 227,fdca
  • Z Formula Units: 8
  • Density: ρ = 4.29 Mg·m−3
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Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1421563

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

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