Inorganic Solid Phases

(Ca0.98Mn2+0.02)(Fe3+Fe2+)(Mn0.72Fe2+0.28)(Si2O7)O(OH) (Ca0.98Mn0.74Fe2.28[Si2O7]O[OH], T = 673 K) Crystal Structure

General Information

  • Phase Label(s): Ca0.98Mn0.74Fe2.28[Si2O7]O[OH]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): ilvaite O
  • Pearson Symbol: oP60
  • Space Group: 62
  • Phase Prototype: CaFe3[Si2O7]O[OH]
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 673 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, disilicate, oxide
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, full-matrix least-squares refinement on F2; 88 variables; 1442 reflections; F > 5σ(F), R = 0.0204
  • Sample Detail(s): ilvaite sample from Italy, Sardinia, Perda Niedda mine, electron microprobe analysis; 29.31 wt.% SiO2, 22.49 wt.% FeO, 19.56 wt.% Fe2O3, 13.47 wt.% CaO, 12.86 wt.% MnO, 0.03 wt.% MgO, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca0.98Mn0.74Fe2.28[Si2O7]O[OH]
  • Alphabetic Formula: Ca0.98Fe2.28Mn0.74O[OH][Si2O7]
  • Published Formula: (Ca0.98Mn2+0.02)(Fe3+Fe2+)(Mn0.72Fe2+0.28)(Si2O7)O(OH)
  • Refined Formula: Ca0.98Fe2.28HMn0.74O9Si2
  • Wyckoff Sequence: 62,d3c9
  • Z Formula Units: 4
  • Density: ρ = 4.02 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_1811914

  • 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