Inorganic Solid Phases

BaV4+2V3+12Si2O27 (BaTi1.31V11.85Cr0.35Fe0.49Si2O27) Crystal Structure

General Information

  • Phase Label(s): BaTi1.31V11.85Cr0.35Fe0.49Si2O27
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): zoltaiite
  • Pearson Symbol: hP44
  • Space Group: 147
  • Phase Prototype: BaV14Si2O27
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS P4 SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071070 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 659 reflections; F > 4σ(F), R = 0.031; wR = 0.066
  • Sample Detail(s): zoltaiite sample from Canada, British Columbia, Shuswap, electron microprobe analysis; Ba1.05(Ti1.31V0.69)(V11.06Fe0.49Cr0.35Mg0.03Al0.02)Si2.06O27, single crystal (determination of cell parameters), single crystal, 0.020×0.020×0.030 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: BaTi1.31V11.85Cr0.35Fe0.49Si2O27
  • Alphabetic Formula: BaCr0.35Fe0.49O27Si2Ti1.31V11.85
  • Published Formula: BaV4+2V3+12Si2O27
  • Refined Formula: BaCr0.42Fe0.48O27Si2Ti1.34V11.76
  • Wyckoff Sequence: 147,g6d3ba
  • Z Formula Units: 1
  • Density: ρ = 4.81 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]

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_1601315

  • 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