Inorganic Solid Phases

Ca3.3Mn2+0.7Fe3+1.6Mn3+1.4Al1.5V3+0.7Mg0.6Si5.2O26H6.5 (Ca1.65Mg0.3V0.35Mn1.05Fe0.8Al0.75Si1.6[SiO4]O5.8[OH]3.2) Crystal Structure

General Information

  • Phase Label(s): Ca1.65Mg0.3V0.35Mn1.05Fe0.8Al0.75Si1.6[SiO4]O5.8[OH]3.2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): cassagnaite
  • Pearson Symbol: oS92
  • Space Group: 63
  • Phase Prototype: Ca2Mn3Si3O10[OH]4
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Enraf-Nonius MACH3 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 299 reflections; I > 2σ(I), R = 0.181; wR = 0.146
  • Sample Detail(s): cassagnaite sample from Italy, Apennines, Liguria, Val Graveglia, Cassagna, electron microprobe analysis; Ca3.3Mn2+0.7Fe3+1.6Mn3+1.4Al1.5V3+0.7Mg0.6Si5.2O26H6.5, single crystal (determination of cell parameters), single crystal, 0.04×0.04×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca1.65Mg0.3V0.35Mn1.05Fe0.8Al0.75Si1.6[SiO4]O5.8[OH]3.2
  • Alphabetic Formula: Al0.75Ca1.65Fe0.8Mg0.3Mn1.05O5.8[OH]3.2Si1.6[SiO4]V0.35
  • Published Formula: Ca3.3Mn2+0.7Fe3+1.6Mn3+1.4Al1.5V3+0.7Mg0.6Si5.2O26H6.5
  • Refined Formula: Al0.64Ca1.76Fe1.36H3Mg0.56Mn0.24O13Si2.50V0.44
  • Wyckoff Sequence: 63,hg2f6dc
  • Z Formula Units: 4
  • Density: ρ = 3.22 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]

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_1221460

  • 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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