Inorganic Solid Phases

(Ba0.42☐0.58)(Ca0.46☐0.54)2(Mn0.45Fe0.30Na0.25)4Ca8Al2(OH)2(PO4)10 (NaBa0.42Ca8.92Mn1.8Fe1.2Al2[PO4]10[OH]2) Crystal Structure

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General Information

  • Phase Label(s): NaBa0.42Ca8.92Mn1.8Fe1.2Al2[PO4]10[OH]2
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): samuelsonite
  • Pearson Symbol: mS138
  • Space Group: 12
  • Phase Prototype: NaBa0.42Ca8.92Mn1.8Fe1.2Al2[PO4]10[OH]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PAILRED (determination of structural parameters), X-rays, Mo Kα1; λ = 0.070926 nm (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, orthophosphate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 2571 reflections; I > 2σ(I), R = 0.084; wR = 0.108
  • Sample Detail(s): samuelsonite sample from U.S.A. New Hampshire, North Groton, Paelmo pegmatite, chemical analysis; Ba1.00Sr0.09Na1.47Ca17.20Mn3.63Fe2.94Al3.96H4.03P20.18O84.0, single crystal (determination of cell parameters), single crystal, 0.024×0.150×0.760 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NaBa0.42Ca8.92Mn1.8Fe1.2Al2[PO4]10[OH]2
  • Alphabetic Formula: Al2Ba0.42Ca8.92Fe1.2Mn1.8Na[OH]2[PO4]10
  • Published Formula: (Ba0.42☐0.58)(Ca0.46☐0.54)2(Mn0.45Fe0.30Na0.25)4Ca8Al2(OH)2(PO4)10
  • Refined Formula: Al2Ba0.42Ca8.92Fe1.18H2Mn1.80Na1.02O42P10
  • Wyckoff Sequence: 12,j6i20gec
  • Z Formula Units: 2
  • Density: ρ = 3.36 Mg·m−3
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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
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1615883

  • 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)

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