Inorganic Solid Phases

NaxCa6−x(AsO4)(AsO3OH)3(PO4)1−x(SO4)x·15H2O, x= 0.3 (H3Na0.3Ca5.7[AsO4]4[PO4]0.7[SO4]0.3[H2O]15) Crystal Structure

General Information

  • Phase Label(s): H3Na0.3Ca5.7[AsO4]4[PO4]0.7[SO4]0.3[H2O]15
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): machatschkiite
  • Pearson Symbol: hR276
  • Space Group: 161
  • Phase Prototype: H3(Na0.05Ca0.95)6[AsO4]4[(P0.7S0.3)O4][H2O]15
  • Measurement Detail(s): automatic diffractometer; 44 (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, orthophosphate, sulfate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 645 reflections; F > 6σ(F), R = 0.040; wR = 0.039
  • Sample Detail(s): machatschkiite sample from Germany, Baden-Württemberg, Black Forest, Heubachtal, Anton mine, electron microprobe analysis; 28.1 wt.% CaO, 0.23 wt.% Na2O, 39.0 wt.% As2O5, 3.3 wt.% P2O5, 1.5 wt.% SO3, single crystal (determination of cell parameters), single crystal, 0.05×0.05×0.12 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H3Na0.3Ca5.7[AsO4]4[PO4]0.7[SO4]0.3[H2O]15
  • Alphabetic Formula: [AsO4]4Ca5.7H3[H2O]15Na0.3[PO4]0.7[SO4]0.3
  • Published Formula: NaxCa6−x(AsO4)(AsO3OH)3(PO4)1−x(SO4)x·15H2O, x= 0.3
  • Refined Formula: As4Ca5.70H33Na0.30O35P0.70S0.30
  • Wyckoff Sequence: 161,b14a4
  • Z Formula Units: 6
  • Density: ρ = 2.59 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
B11 [nm2]
B22 [nm2]
B33 [nm2]
B12 [nm2]
B13 [nm2]
B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1803366

  • 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