Inorganic Solid Phases

(Na0.15K0.22)(Na0.25Ca1.66Mn0.09)(Mg2.20Fe2+1.94Mn0.01Zn0.01Fe3+0.72Ti0.13)(Al1.11Si6.89)O22[F1.55(OH)0.37Cl0.08] (K0.22Na0.4Ca1.66Mg2.2Fe2.94Al1.11Si6.89O22[OH]0.37F1.63) Crystal Structure

General Information

  • Phase Label(s): K0.22Na0.4Ca1.66Mg2.2Fe2.94Al1.11Si6.89O22[OH]0.37F1.63
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): magnesio-ferri-fluoro-hornblende
  • Pearson Symbol: mS86
  • Space Group: 12
  • Phase Prototype: K0.3Na0.7Ca1.8Mg2.9Ti0.6Fe1.3Al0.4(Al0.25Si0.75)8O23.9[OH]0.1
  • Measurement Detail(s): automatic diffractometer; 60 (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071070 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F; 117 variables; 1013 reflections; I > 3σ(I), R = 0.0230; wR = 0.0233
  • Sample Detail(s): magnesio-ferri-fluoro-hornblende sample from Italy, Sardinia, Cagliari, Portoscuso, electron microprobe analysis; (Na0.15K0.22)(Na0.25Ca1.66Mn0.09)(Mg2.20Fe2+1.94Mn0.01Zn0.01Fe3+0.72Ti0.13)(Al1.11Si6.89)O22(F1.55[OH]0.37Cl0.08), single crystal (determination of cell parameters), single crystal, 0.15×0.15×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.22Na0.4Ca1.66Mg2.2Fe2.94Al1.11Si6.89O22[OH]0.37F1.63
  • Alphabetic Formula: Al1.11Ca1.66F1.63Fe2.94K0.22Mg2.2Na0.4O22[OH]0.37Si6.89
  • Published Formula: (Na0.15K0.22)(Na0.25Ca1.66Mn0.09)(Mg2.20Fe2+1.94Mn0.01Zn0.01Fe3+0.72Ti0.13)(Al1.11Si6.89)O22[F1.55(OH)0.37Cl0.08]
  • Refined Formula: AlCa1.62F1.56Fe2.56H0.72K0.30Mg2.47Na0.38O22.44Si7
  • Wyckoff Sequence: 12,j7i3h3ga
  • Z Formula Units: 2
  • Density: ρ = 3.32 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_1242210

  • 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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