Inorganic Solid Phases

Na2.60K1.41Ca1.60Sr0.09Ba2.58(Mn8.17Fe2+6.88Fe3+0.94Mg0.115Al0.01)(Ti7.17Nb0.57Zr0.10)Si16.06H4.61F5.49O70.51 (K0.70Na1.30Ba2.14Ti4.02Mn4.14Fe3.92[Si2O7]4O4.95[OH]2.3F2.75) Crystal Structure

General Information

  • Phase Label(s): K0.70Na1.30Ba2.14Ti4.02Mn4.14Fe3.92[Si2O7]4O4.95[OH]2.3F2.75
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): surkhobite
  • 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; Enraf-Nonius (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, disilicate, fluoride, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 3686 reflections; F > 2σ(F), R = 0.043
  • Sample Detail(s): surkhobite sample from Tajikistan, Tien-Shan Mountains, Dara-i-Pioz, electron microprobe analysis, Mössbauer spectroscopy; Na2.60K1.41Ca1.60Sr0.09Ba2.58(Mn8.17Fe2+6.88Fe3+0.94Mg0.115Al0.01)(Ti7.17Nb0.57Zr0.10)Si16.06H4.61F5.49O70.51, single crystal (determination of cell parameters), single crystal, 0.2×0.2×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.70Na1.30Ba2.14Ti4.02Mn4.14Fe3.92[Si2O7]4O4.95[OH]2.3F2.75
  • Alphabetic Formula: Ba2.14F2.75Fe3.92K0.70Mn4.14Na1.30O4.95[OH]2.3[Si2O7]4Ti4.02
  • Published Formula: Na2.60K1.41Ca1.60Sr0.09Ba2.58(Mn8.17Fe2+6.88Fe3+0.94Mg0.115Al0.01)(Ti7.17Nb0.57Zr0.10)Si16.06H4.61F5.49O70.51
  • Refined Formula: Ba1.28Ca0.80F4Fe3.92H2K0.65Mn4.08Na1.15Nb0.34O34Si8Sr0.05Ti3.60Zr0.06
  • Wyckoff Sequence: 5,c59b2a4
  • Z Formula Units: 4
  • Density: ρ = 3.97 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]

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_1221658

  • 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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