Inorganic Solid Phases

NaCa2[Mg3(Al,Fe)2]Si5Al3O22(OH)2 (NaCa1.9Mg2.9Ti0.3Fe0.7Al3.5Si5.4O22[OH]1.87F0.13) Crystal Structure

General Information

  • Phase Label(s): NaCa1.9Mg2.9Ti0.3Fe0.7Al3.5Si5.4O22[OH]1.87F0.13
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): sadanagaite
  • Pearson Symbol: mS82
  • Space Group: 12
  • Phase Prototype: NaCa1.9Mg2.9Ti0.3Fe0.7Al3.5Si5.4O22[OH]1.87F0.13
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku AFC7R (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 F2; 103 variables; 1009 reflections; F2 > 2σ(F2), R = 0.042; wR = 0.140
  • Sample Detail(s): magnesiosadanagaite sample from Japan, Fukuoka Prefecture, Kasuga, electron microprobe analysis; K0.091Na0.939Ca1.948Mg2.905Ti0.295Cr0.001Mn0.022Fe0.822Al3.582Si5.395Cl0.005O22[OH]1.862F0.133, single crystal (determination of cell parameters), single crystal, 0.05×0.12×0.12 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NaCa1.9Mg2.9Ti0.3Fe0.7Al3.5Si5.4O22[OH]1.87F0.13
  • Alphabetic Formula: Al3.5Ca1.9F0.13Fe0.7Mg2.9NaO22[OH]1.87Si5.4Ti0.3
  • Published Formula: NaCa2[Mg3(Al,Fe)2]Si5Al3O22(OH)2
  • Refined Formula: Al3.58Ca1.97F0.13Fe0.82H1.87Mg2.90Na1.03O23.87Si5.40Ti0.30
  • Wyckoff Sequence: 12,j7i2h2g2a
  • Z Formula Units: 2
  • Density: ρ = 3.13 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_1121175

  • 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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