Inorganic Solid Phases

(Na,Ca)2(Ba,K)2(Mn,Fe)8[(Ti,Nb)4O4(OH)2Si8O28](OH,F)4 (Na1.5Ba1.55Ca0.5Ti4Mn4.85Fe3.05Si8O32[OH]4F2) Crystal Structure

General Information

  • Phase Label(s): Na1.5Ba1.55Ca0.5Ti4Mn4.85Fe3.05Si8O32[OH]4F2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): perraultite
  • Pearson Symbol: mS248
  • Space Group: 5
  • Phase Prototype: Na1.5Ba1.55Ca0.5Ti4Mn4.85Fe3.05Si8O32[OH]4F2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Syntex P1 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 3458 reflections; I > 2σ(I), R = 0.062
  • Sample Detail(s): perraultite sample from, single crystal (determination of cell parameters), single crystal, 0.1×0.25×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na1.5Ba1.55Ca0.5Ti4Mn4.85Fe3.05Si8O32[OH]4F2
  • Alphabetic Formula: Ba1.55Ca0.5F2Fe3.05Mn4.85Na1.5O32[OH]4Si8Ti4
  • Published Formula: (Na,Ca)2(Ba,K)2(Mn,Fe)8[(Ti,Nb)4O4(OH)2Si8O28](OH,F)4
  • Refined Formula: Ba1.55Ca0.50F2Fe3.05H4Mn4.85Na1.50O36Si8Ti4
  • Wyckoff Sequence: 5,c59b2a4
  • Z Formula Units: 4
  • Density: ρ = 3.74 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1012845

  • 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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