Inorganic Solid Phases

KNa3(Na,K,☐)6(Ca,Y,RE)2Ba6(Mn,Fe,Zn,Ti,)6(Ti,Nb)6Si36B12O114[O5.5(OH,F)3.5]F2 (K2.5Na7.5Ba6Ca2Ti6Mn6Si36B12O119F4) Crystal Structure

General Information

  • Phase Label(s): K2.5Na7.5Ba6Ca2Ti6Mn6Si36B12O119F4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): tienshanite
  • Pearson Symbol: hP212
  • Space Group: 175
  • Phase Prototype: K2.5Na7.5Ba6Ca2Ti6Mn6Si36B12O119F4
  • Measurement Detail(s): automatic diffractometer; 33 (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): borate, silicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 2353 reflections; I > 5σ(I), R = 0.022; wR = 0.022
  • Sample Detail(s): tienshanite sample from Tajikistan, Tien-Shan Mountains, Dara-i-Pioz, electron microprobe analysis; Si36.19B12Ti4.17Nb1.77Ta0.03Mn4.50Fe0.72Zn0.32Ti0.42Ba6.00Ca1.45Y0.37K2.24Na7.08F3.61[OH]1.89O119.5, single crystal (determination of cell parameters), single crystal, 0.13×0.15×0.21 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K2.5Na7.5Ba6Ca2Ti6Mn6Si36B12O119F4
  • Alphabetic Formula: B12Ba6Ca2F4K2.5Mn6Na7.5O119Si36Ti6
  • Published Formula: KNa3(Na,K,☐)6(Ca,Y,RE)2Ba6(Mn,Fe,Zn,Ti,)6(Ti,Nb)6Si36B12O114[O5.5(OH,F)3.5]F2
  • Refined Formula: B12Ba6Ca1.50F3.75Fe0.72H1.75K2.25Mn4.53Na7.09Nb1.80O121.25Si36Ti4.63Y0.50Zn0.32
  • Wyckoff Sequence: 175,l13k5j3gdca
  • Z Formula Units: 1
  • Density: ρ = 3.20 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1905789

  • 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