Inorganic Solid Phases

(Ca,Na)2Sb5+2(O,OH)6F; (Ca1.22Na0.54Mn0.06)Sb2.00O6[F0.62(OH)0.28O0.10] (NaCa0.8Mn0.01Sb2O5.69[OH]0.35F0.89) Crystal Structure

General Information

  • Phase Label(s): NaCa0.8Mn0.01Sb2O5.69[OH]0.35F0.89
  • Structure Class(es): pyrochlore family
  • Classification by Properties:
  • Mineral Name(s): fluorcalcioroméite
  • Pearson Symbol: cF88
  • Space Group: 227
  • Phase Prototype: (Na0.5Ca0.5)2Nb2O6F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS X8 APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, fluoride, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 14 variables, R = 0.0106; wR = 0.0318
  • Sample Detail(s): fluorcalcioroméite sample from Switzerland, Graubünden (Grisons), Val Ferrera, Starlera mine, wavelength-dispersive X-ray spectroscopy; (Ca1.16Na0.560.22Fe2+0.03Mn2+0.03)(Sb5+1.98Al0.01W0.01)O6(F0.62[OH]0.28O0.060.04), single crystal (determination of cell parameters), single crystal, 0.08×0.08×0.09 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.54Ca1.22Mn0.06Sb2O6.1[OH]0.28F0.62
  • Alphabetic Formula: Ca1.22F0.62Mn0.06Na0.54O6.1[OH]0.28Sb2
  • Published Formula: (Ca,Na)2Sb5+2(O,OH)6F; (Ca1.22Na0.54Mn0.06)Sb2.00O6[F0.62(OH)0.28O0.10]
  • Refined Formula: Ca1.22F0.62H0.28Mn0.05Na0.55O6.38Sb2
  • Wyckoff Sequence: 227,fdca
  • Z Formula Units: 8
  • Density: ρ = 5.14 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]

Powder Pattern

published defraction line
d [Å]
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_1230848

  • 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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