Inorganic Solid Phases

D1.6H0.4SiTi2O7·D2.66H0.34O1.5; D-CST (Ti2[SiO4]O[OH]0.4[OD]1.6[H2O]0.17[D2O]1.33) Crystal Structure

General Information

  • Phase Label(s): Ti2[SiO4]O[OH]0.4[OD]1.6[H2O]0.17[D2O]1.33
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tP96
  • Space Group: 135
  • Phase Prototype: Ti2[SiO4]O[OH]2[H2O]1.5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. Maryland, Gaithersburg, NIST Center for Neutron Research, NBSR, BT-1 (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide-D, hydroxide, orthosilicate, oxide, hydrate-D
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, RP = 0.0112; wRP = 0.0099
  • Sample Detail(s): sample prepared from Na-CST, DCl, D2O, trace amounts of unidentified phase, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ti2[SiO4]O[OH]0.4[OD]1.6[H2O]0.17[D2O]1.33
  • Alphabetic Formula: [D2O]1.33[H2O]0.17O[OD]1.6[OH]0.4[SiO4]Ti2
  • Published Formula: D1.6H0.4SiTi2O7·D2.66H0.34O1.5; D-CST
  • Refined Formula: D4.52H0.48O8.50SiTi2
  • Wyckoff Sequence: 135,i4h2gf
  • Z Formula Units: 8
  • Density: ρ = 2.45 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1923283

  • 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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