Inorganic Solid Phases

(Mn,Zn,Ca,Fe)5(H2O)4(AsO3OH)2(AsO4)2 (H2Ca0.1Zn0.3Mn4.6[AsO4]4[H2O]4) Crystal Structure

General Information

  • Phase Label(s): H2Ca0.1Zn0.3Mn4.6[AsO4]4[H2O]4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): villyaellenite
  • Pearson Symbol: mS116
  • Space Group: 15
  • Phase Prototype: H2Ca5[AsO4]4[H2O]4
  • Measurement Detail(s): Gandolfi photographs (determination of cell parameters), automatic diffractometer; Huber (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1183 reflections; F > 3σ(F), R = 0.076; wR = 0.089
  • Sample Detail(s): villyaellenite sample from Mexico, Durango, Vinagrillos Hills, Mapimi, Ojuela mine, electron microprobe analysis; 0.5 wt.% CaO, 36.2 wt.% MnO, 2.9 wt.% ZnO, 50.6 wt.% As2O5, 9.9 wt.% H2O, powder (determination of cell parameters), single crystal, 0.17×0.19×0.24 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H2Ca0.1Zn0.3Mn4.6[AsO4]4[H2O]4
  • Alphabetic Formula: [AsO4]4Ca0.1H2[H2O]4Mn4.6Zn0.3
  • Published Formula: (Mn,Zn,Ca,Fe)5(H2O)4(AsO3OH)2(AsO4)2
  • Refined Formula: As4Ca0.10H10Mn4.48O20Zn0.42
  • Wyckoff Sequence: 15,f14e
  • Z Formula Units: 4
  • Density: ρ = 3.71 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [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_1616328

  • 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