Inorganic Solid Phases

([H2O]0.99Sr0.05Ca0.01)(Nb1.80Ti0.20)(O4.06OH1.94)([H2O]0.86K0.14) (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; 25 (determination of cell parameters), automatic diffractometer; Nicolet R3m (determination of structural parameters), X-rays, Mo Kα (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; 100 reflections; F > 3σ(F), R = 0.0162; wR = 0.0165
  • Sample Detail(s): kalipyrochlore sample from Democratic Republic of Congo (Zaire), Kivu, Lueshe deposit, electron microprobe analysis; 2.12 wt.% K2O, 1.75 wt.% SrO, 0.12 wt.% CaO, 5.01 wt.% TiO2, 75.69 wt.% Nb2O5, 16.05 wt.% H2O, single crystal (determination of cell parameters), single crystal, 0.14×0.21×0.28 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.14Sr0.05Ca0.01Ti0.20Nb1.80O4.06[OH]1.94[H2O]1.85
  • Alphabetic Formula: Ca0.01[H2O]1.85K0.14Nb1.80O4.06[OH]1.94Sr0.05Ti0.20
  • Published Formula: ([H2O]0.99Sr0.05Ca0.01)(Nb1.80Ti0.20)(O4.06OH1.94)([H2O]0.86K0.14)
  • Refined Formula: Ca0.01H5.65K0.14Nb1.80O7.86Sr0.05Ti0.20
  • Wyckoff Sequence: 227,gfe2dc
  • Z Formula Units: 8
  • Density: ρ = 3.55 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]

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_1252893

  • 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

    Citation copied