Inorganic Solid Phases

(K0.161Na0.072Sr0.014Ca0.017[H2O]1.730)(Nb1.673Ti0.125)(O3.16[OH]2.84) (K0.16Na0.07Sr0.01Ca0.02Ti0.13Nb1.67O3.16[OH]2.84[H2O]1.73) Crystal Structure

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General Information

  • Phase Label(s): K0.16Na0.07Sr0.01Ca0.02Ti0.13Nb1.67O3.16[OH]2.84[H2O]1.73
  • Structure Class(es): pyrochlore family
  • Classification by Properties: –
  • Mineral Name(s): hydropyrochlore
  • Pearson Symbol: cF320
  • Space Group: 227
  • Phase Prototype: K0.16Na0.07Sr0.01Ca0.02(Ti0.16Nb0.84)2(O0.53[OH]0.47)6[H2O]1.73
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens D500 (determination of structural parameters), X-rays, Cu Kα1; λ = 0.154056 nm (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, RP = 0.049; wRP = 0.065; RB = 0.011
  • Sample Detail(s): kalipyrochlore sample from (United Kingdom, London, National Museum of Natural History), chemical analysis; (K0.18Sr0.08Na0.03Ca0.02)(Nb1.83Ti0.15Zr0.02)O5.1([H2O]1.8F0.03), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K0.16Na0.07Sr0.01Ca0.02Ti0.13Nb1.67O3.16[OH]2.84[H2O]1.73
  • Alphabetic Formula: Ca0.02[H2O]1.73K0.16Na0.07Nb1.67O3.16[OH]2.84Sr0.01Ti0.13
  • Published Formula: (K0.161Na0.072Sr0.014Ca0.017[H2O]1.730)(Nb1.673Ti0.125)(O3.16[OH]2.84)
  • Refined Formula: Ca0.02H6.29K0.16Na0.07Nb1.67O7.73Sr0.01Ti0.12
  • Wyckoff Sequence: 227,igdc
  • Z Formula Units: 8
  • Density: ρ = 3.39 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]

Powder Pattern

published defraction line
2θ [°]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1409095

  • 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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