Inorganic Solid Phases

Ca(Ti0.75Zr0.25)SiO5 (CaZr0.5Ti0.5[SiO4]O) Crystal Structure

General Information

  • Phase Label(s): CaZr0.5Ti0.5[SiO4]O
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): titanite M1
  • Pearson Symbol: mS32
  • Space Group: 15
  • Phase Prototype: CaTi[SiO4]O
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW3710 (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthosilicate, oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement; 35 variables, RP = 0.098; wRP = 0.127
  • Sample Detail(s): titanite sample from synthetic, sample prepared from CaCO3, TiO2 rutile, ZrO2, SiO2[H2O]x (silicic acid), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CaZr0.25Ti0.75[SiO4]O
  • Alphabetic Formula: CaO[SiO4]Ti0.75Zr0.25
  • Published Formula: Ca(Ti0.75Zr0.25)SiO5
  • Refined Formula: CaO5SiTi0.75Zr0.25
  • Wyckoff Sequence: 15,f2e3a
  • Z Formula Units: 4
  • Density: ρ = 3.64 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1121492

  • 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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