Inorganic Solid Phases

KCa12(SiO4)4(SO4)2O2F (KCa12[SiO4]4[SO4]2O2F) Crystal Structure

General Information

  • Phase Label(s): KCa12[SiO4]4[SO4]2O2F
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): nabimusaite
  • Pearson Symbol: hR138
  • Space Group: 166
  • Phase Prototype: KCa12[SiO4]4[SO4]2O2F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, orthosilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 57 variables; 547 reflections; I > 2σ(I), R = 0.0416
  • Sample Detail(s): nabimusaite sample from Israel, Palestinian Autonomy, West Bank, Judean Desert, Jabel Harmun, electron microprobe analysis; (K0.62Ba0.27Na0.05Mg0.03Sr0.02)Ca11.98(Si3.56P0.29Al0.08Fe3+0.02Ti4+0.01)S2.01O26.36F0.64, single crystal (determination of cell parameters), single crystal, 0.03×0.08×0.1 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KCa12[SiO4]4[SO4]2O2F
  • Alphabetic Formula: Ca12F[SO4]2K[SiO4]4O2
  • Published Formula: KCa12(SiO4)4(SO4)2O2F
  • Refined Formula: Ba0.27Ca12FK0.73O26S2Si4
  • Wyckoff Sequence: 166,h5c7ba
  • Z Formula Units: 3
  • Density: ρ = 3.05 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_1238881

  • 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