Inorganic Solid Phases

(K0.084Sr0.036Ca0.0096H2O1.056)(Nb1.560Ti0.444)(O5.875[OH]0.125)(H2O)0.792 (K0.08Sr0.04Ca0.01Ti0.44Nb1.56O5.875[OH]0.125[H2O]1.85) Crystal Structure

General Information

  • Phase Label(s): K0.08Sr0.04Ca0.01Ti0.44Nb1.56O5.875[OH]0.125[H2O]1.85
  • Structure Class(es): pyrochlore family
  • Classification by Properties:
  • Mineral Name(s): hydropyrochlore
  • Pearson Symbol: cF88
  • Space Group: 227
  • Phase Prototype: (Na0.5Ca0.5)2Nb2O6F
  • Measurement Detail(s): automatic diffractometer; 15 (determination of cell parameters), automatic diffractometer; Huber (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 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, least-squares refinement on F2; 255 reflections; I > 2σ(I), R = 0.14
  • Sample Detail(s): kalipyrochlore sample from Democratic Republic of Congo (Zaire), Kivu, Lueshe deposit, chemical analysis; (K0.18Sr0.08Na0.03Ca0.02)(Nb1.83Ti0.15Zr0.02)O5.1([H2O]1.8F0.03), single crystal (determination of cell parameters), single crystal, 0.4×0.5×1.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.08Sr0.04Ca0.01Ti0.44Nb1.56O5.875[OH]0.125[H2O]1.85
  • Alphabetic Formula: Ca0.01[H2O]1.85K0.08Nb1.56O5.875[OH]0.125Sr0.04Ti0.44
  • Published Formula: (K0.084Sr0.036Ca0.0096H2O1.056)(Nb1.560Ti0.444)(O5.875[OH]0.125)(H2O)0.792
  • Refined Formula: Ca0.04H3.82K0.08Nb1.57O7.85Sr0.01Ti0.43
  • Wyckoff Sequence: 227,fdca
  • Z Formula Units: 8
  • Density: ρ = 3.37 Mg·m−3

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_1409094

  • 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)

  • Cite this content

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