Inorganic Solid Phases

Na4Ti5O12 Crystal Structure

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General Information

  • Phase Label(s): Na4Ti5O12 ht
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: mS48
  • Space Group: 12
  • Phase Prototype: Na4Ti5O12
  • Measurement Detail(s): Guinier-de Wolff film (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Cu Kα1; λ = 0.154051 nm (determination of cell parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 82 variables; 1178 reflections, R = 0.0509; wR = 0.0487
  • Sample Detail(s): sample prepared from Na2O, TiO2 rutile, chemical analysis; Na19.05O57.25Ti23.70; Na and Ti content analyzed, powder (determination of cell parameters), single crystal (determination of structural parameters)

Substance Summary

  • Standard Formula: Na4Ti5O12
  • Alphabetic Formula: Na4O12Ti5
  • Published Formula: Na4Ti5O12
  • Refined Formula: Na4.04O12Ti5
  • Wyckoff Sequence: 12,i11da
  • Z Formula Units: 2
  • Density: ρ = 3.53 Mg·m−3
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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

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Powder Pattern

published defraction line
sin2(θ) [10−3]
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_1706093

  • 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)

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