Inorganic Solid Phases

(Mn3.59Ca0.44)(Al5.25Mn3+0.19Mg0.44Fe3+0.12)(Si5.97Al0.03)O21.53(OH)0.47(OH)6 (Ca0.35Mg0.39Mn1.98Fe0.12Al2.16[SiO4]3[OH]0.5[H2O]1.5) Crystal Structure

General Information

  • Phase Label(s): Ca0.35Mg0.39Mn1.98Fe0.12Al2.16[SiO4]3[OH]0.5[H2O]1.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): sursassite
  • Pearson Symbol: mP44
  • Space Group: 11
  • Phase Prototype: Ca2(Mn0.87Al0.13)3[SiO4][Si2O7][OH]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Gemini PX Ultra (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 129 variables; 1024 reflections, R = 0.0724; wR = 0.1364
  • Sample Detail(s): sursassite sample from Belgium, Stavelot, Lienne Valley, electron microprobe analysis; (Mn3.59Ca0.44)(Al5.25Mn3+0.19Mg0.44Fe3+0.12)(Si5.97Al0.03)O21.53[OH]0.47[OH]6, single crystal (determination of cell parameters), single crystal, 0.05×0.20×0.45 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H0.235Ca0.22Mg0.22Mn1.89Fe0.06Al2.61[SiO4][Si2O7][OH]3
  • Alphabetic Formula: Al2.61Ca0.22Fe0.06H0.235Mg0.22Mn1.89[OH]3[SiO4][Si2O7]
  • Published Formula: (Mn3.59Ca0.44)(Al5.25Mn3+0.19Mg0.44Fe3+0.12)(Si5.97Al0.03)O21.53(OH)0.47(OH)6
  • Refined Formula: Al2.89Ca0.21H3Mn1.90O14Si3
  • Wyckoff Sequence: 11,f3e13dca
  • Z Formula Units: 2
  • Density: ρ = 3.59 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1221482

  • 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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