Inorganic Solid Phases

Na0.21Ca0.28Mg3.70Mn1.60Zn0.75Fe2+0.42Fe3+0.07Al0.09Si7.87O22(OH)2 (Na0.21Ca0.28Mg3.7Zn0.75Mn1.6Fe0.49Al0.09Si7.87O22[OH]2) Crystal Structure

General Information

  • Phase Label(s): Na0.21Ca0.28Mg3.7Zn0.75Mn1.6Fe0.49Al0.09Si7.87O22[OH]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): manganocummingtonite
  • Pearson Symbol: mS78
  • Space Group: 12
  • Phase Prototype: (Mg0.6Fe0.4)7Si8O22[OH]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Syntex P1 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 1383 reflections; F > 4σ(F), R = 0.037; wR = 0.044
  • Sample Detail(s): tirodite sample from U.S.A. New Jersey, Sussex County, Franklin Furnace, single crystal (determination of cell parameters), single crystal, 0.09×0.09×0.22 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.21Ca0.28Mg3.7Zn0.75Mn1.6Fe0.49Al0.09Si7.87O22[OH]2
  • Alphabetic Formula: Al0.09Ca0.28Fe0.49Mg3.7Mn1.6Na0.21O22[OH]2Si7.87Zn0.75
  • Published Formula: Na0.21Ca0.28Mg3.70Mn1.60Zn0.75Fe2+0.42Fe3+0.07Al0.09Si7.87O22(OH)2
  • Refined Formula: Al0.09Ca0.28Fe0.50Mg3.70Mn1.60Na0.21O24Si7.87Zn0.75
  • Wyckoff Sequence: 12,j7i2h2ga
  • Z Formula Units: 2
  • Density: ρ = 3.23 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1014099

  • 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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