Inorganic Solid Phases

(Ca4.31Na0.07)(Al5.25Si0.43Mg0.33)(Fe3+1.36Fe2.5+0.64)(Fe3+1.2Mg0.5Al0.3)[Si12O36(OH)12][(CO3)0.75(SO3)0.25(H2O)11.1] (Na0.07Ca4.31Mg0.83Fe3.2Al5.55Si12.43[CO3]0.75[SO3]0.25O36[OH]12[H2O]11.1) Crystal Structure

General Information

  • Phase Label(s): Na0.07Ca4.31Mg0.83Fe3.2Al5.55Si12.43[CO3]0.75[SO3]0.25O36[OH]12[H2O]11.1
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): aerinite
  • Pearson Symbol: hP96
  • Space Group: 158
  • Phase Prototype: HNa0.5Ca5.1MgFe2.7Al6.1Si12[CO3]1.2O36[OH]12[H2O]12
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, European Synchrotron Radiation Facility ESRF, ID31 (determination of structural parameters), X-rays, synchrotron; λ = 0.050005 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, sulfite, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, RP = 0.0247; wRP = 0.0360
  • Sample Detail(s): aerinite sample from Spain, Catalunya, Tartareu, electron microprobe analysis, Mössbauer spectroscopy; (Ca4.31Na0.07)(Al5.25Si0.43Mg0.33)(Fe3+1.36Fe2.5+0.64)(Fe3+1.2Mg0.5Al0.3)[Si12O36[OH]12][[CO3]0.75[SO3]0.25[H2O]11.1], powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.07Ca4.31Mg0.83Fe3.2Al5.55Si12.43[CO3]0.75[SO3]0.25O36[OH]12[H2O]11.1
  • Alphabetic Formula: Al5.55[CO3]0.75Ca4.31Fe3.2[H2O]11.1Mg0.83Na0.07O36[OH]12[SO3]0.25Si12.43
  • Published Formula: (Ca4.31Na0.07)(Al5.25Si0.43Mg0.33)(Fe3+1.36Fe2.5+0.64)(Fe3+1.2Mg0.5Al0.3)[Si12O36(OH)12][(CO3)0.75(SO3)0.25(H2O)11.1]
  • Refined Formula: Al5.55C0.75Ca4.31Fe3.20H33.96Mg0.82Na0.07O61.98S0.25Si12.43
  • Wyckoff Sequence: 158,d15cba
  • Z Formula Units: 1
  • Density: ρ = 2.46 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1223581

  • 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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