Inorganic Solid Phases

Ca5.9Mn1.7Fe3.0Ti3.0(AsO3)12·4-5H2O (Ca5.92Ti3Mn1.7Fe3[AsO3]12[H2O]4.5) Crystal Structure

General Information

  • Phase Label(s): Ca5.92Ti3Mn1.7Fe3[AsO3]12[H2O]4.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): cafarsite
  • Pearson Symbol: cP290
  • Space Group: 201
  • Phase Prototype: Ca5.92Ti3Mn1.7Fe3[AsO3]12[H2O]4.5
  • Measurement Detail(s): Weissenberg photographs; 48 (determination of cell parameters), automatic diffractometer; Buerger-Supper Pace-Picker (determination of structural parameters), X-rays (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenite, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 684 reflections; I > 2.33σ(I), R = 0.068; wR = 0.070
  • Sample Detail(s): cafarsite sample from Switzerland, Valais (Wallis), Binntal, atomic absorption spectroscopy, chemical analysis, electron microprobe analysis; 0.7 wt.% Al2O3, 55.0 wt.% As2O3, 16.5 wt.% CaO, 7.8 wt.% FeO, 1.6 wt.% H2O, 2.6 wt.% MnO, 1.1 wt.% Na2O, 0.13 wt.% SnO2, 14.1 wt.% TiO2, single crystal (determination of cell parameters), single crystal, 0.1516 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca5.92Ti3Mn1.7Fe3[AsO3]12[H2O]4.5
  • Alphabetic Formula: [AsO3]12Ca5.92Fe3[H2O]4.5Mn1.7Ti3
  • Published Formula: Ca5.9Mn1.7Fe3.0Ti3.0(AsO3)12·4-5H2O
  • Refined Formula: As11.18Ca5.92Fe2.97Mn1.70O40.68Ti3
  • Wyckoff Sequence: 201,h10gfe2db
  • Z Formula Units: 4
  • Density: ρ = 3.58 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

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
2β12 [nm2]
2β13 [nm2]
2β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1705296

  • 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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