Inorganic Solid Phases

CaCa2(Mg4Al)(Si5Al3)O22F2, (K0.12Na0.55Ca0.52)(Ca1.92Mn2+0.05Fe2+0.03)(Mg3.73Fe2+0.43Ti0.02Al0.82)(Si5.63Al2.37)O22([OH]0.46F1.54) (K0.1Na0.4Ca2.4Mg3.8Fe0.5Al3.1Si5.7O22[OH]0.6F1.4) Crystal Structure

General Information

  • Phase Label(s): K0.1Na0.4Ca2.4Mg3.8Fe0.5Al3.1Si5.7O22[OH]0.6F1.4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): fluorcannilloite [not IMA]
  • Pearson Symbol: mS92
  • Space Group: 12
  • Phase Prototype: K0.08Na0.44Ca1.6Mg3.16Ti0.17Fe1.68Al1.54Si6.76O22[OH]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): positions of non-H atoms determined, 904 reflections; F > 5σ(F), R = 0.017
  • Sample Detail(s): fluor-cannilloite sample from Finland, Pargas, electron microprobe analysis; (Si5.701Al2.299)(Al0.770Ti0.026Fe2+0.390Mn2+0.045Mg3.844)([Mn,Fe2+]0.075Ca2.439)(Ca0.514Na0.408K0.042)O22(F1.46[OH]0.54); no Fe3+ detected, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K0.1Na0.4Ca2.4Mg3.8Fe0.5Al3.1Si5.7O22[OH]0.6F1.4
  • Alphabetic Formula: Al3.1Ca2.4F1.4Fe0.5K0.1Mg3.8Na0.4O22[OH]0.6Si5.7
  • Published Formula: CaCa2(Mg4Al)(Si5Al3)O22F2, (K0.12Na0.55Ca0.52)(Ca1.92Mn2+0.05Fe2+0.03)(Mg3.73Fe2+0.43Ti0.02Al0.82)(Si5.63Al2.37)O22([OH]0.46F1.54)
  • Refined Formula: Al3.06Ca2.44F1.46Fe0.47H0.54K0.10Mg3.79Na0.38O22.54Si5.72
  • Wyckoff Sequence: 12,j7i3h3g2ba
  • Z Formula Units: 2
  • Density: ρ = 3.19 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_1617448

  • 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