Inorganic Solid Phases

K0.04Na0.77Ca0.05Li2.34Mg1.49Fe2.49Al0.21Ti0.09Mn0.07Zn0.01Si8O22(OH1.31F0.69) (Na0.7Li2.7Mg1.8Fe0.5Al2.0Si8O22[OH]0.9F1.1) Crystal Structure

General Information

  • Phase Label(s): Na0.7Li2.7Mg1.8Fe0.5Al2.0Si8O22[OH]0.9F1.1
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): pedrizite [not IMA]
  • Pearson Symbol: mS84
  • Space Group: 12
  • Phase Prototype: K0.3Na1.3Ca1.4Mg4.5Fe0.5(Al0.05Si0.95)8O22([OH]0.4F0.6)2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα (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; 1132 reflections; I > 3σ(I), R = 0.016
  • Sample Detail(s): sample from Spain, Sierra de Guadarrama, Pedriza massif, electron microprobe analysis, ion microprobe analysis; 57.77 wt.% SiO2, 15.73 wt.% Fe2O3, 7.31 wt.% FeO, 7.21 wt.% MgO, 4.21 wt.% Li2O, 2.88 wt.% Na2O, 1.58 wt.% F, 1.42 wt.% H2O, 1.30 wt.% Al2O3, 0.85 wt.% TiO2, 0.61 wt.% MnO, 0.34 wt.% CaO, 0.22 wt.% K2O, 0.10 wt.% ZnO, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.85Li2.38Mg1.54Fe2.61Al0.22Si8O22[OH]1.31F0.69
  • Alphabetic Formula: Al0.22F0.69Fe2.61Li2.38Mg1.54Na0.85O22[OH]1.31Si8
  • Published Formula: K0.04Na0.77Ca0.05Li2.34Mg1.49Fe2.49Al0.21Ti0.09Mn0.07Zn0.01Si8O22(OH1.31F0.69)
  • Refined Formula: Al0.21Ca0.05F0.69Fe2.49H1.31K0.04Li2.34Mg1.49Mn0.07Na0.77O23.31Si8Ti0.09Zn0.01
  • Wyckoff Sequence: 12,j7i3hg3c
  • Z Formula Units: 2
  • Density: ρ = 3.17 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [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_1811932

  • 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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