Inorganic Solid Phases

Na(K,Ba)2(Ti,Nb)2O2[Si4O12] (K1.7Na1.22Ba0.18Ti1.25Nb0.6Fe0.1Si4.13O14) Crystal Structure

General Information

  • Phase Label(s): K1.7Na1.22Ba0.18Ti1.25Nb0.6Fe0.1Si4.13O14
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): shcherbakovite
  • Pearson Symbol: oI100
  • Space Group: 74
  • Phase Prototype: K1.66Na1.07Ba0.22Zr0.04Ti1.4Nb0.47Fe0.08Si4O13.52[OH]0.48
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 1194 reflections; F > 4σ(F), R = 0.033; wR = 0.102
  • Sample Detail(s): shcherbakovite sample from Russia, Kola Peninsula, Khibiny massif, Mt. Eveslogchorr, chemical analysis; (Na1.22K1.71Ba0.17Ca0.01)(Ti1.25Nb0.59Fe0.08)Si4.13O14, single crystal (determination of cell parameters), single crystal, 0.12×0.22×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K1.7Na1.22Ba0.18Ti1.25Nb0.6Fe0.1Si4.13O14
  • Alphabetic Formula: Ba0.18Fe0.1K1.7Na1.22Nb0.6O14Si4.13Ti1.25
  • Published Formula: Na(K,Ba)2(Ti,Nb)2O2[Si4O12]
  • Refined Formula: Ba0.20Fe0.10K1.60Na1.20Nb0.51O14Si4Ti1.39
  • Wyckoff Sequence: 74,j3i2hge4a
  • Z Formula Units: 4
  • Density: ρ = 3.21 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_1220512

  • 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