Inorganic Solid Phases

CaTi1−xZrxOSiO4, x=0.4 (CaZr0.5Ti0.5[SiO4]O) Crystal Structure

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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), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): orthosilicate, oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, wRP = 0.0621; RB = 0.0190
  • Sample Detail(s): sample prepared from CaSiO3 (wollastonite), TiO2 rutile, ZrO2, electron microprobe analysis; 26.44(17) wt.% CaO, 25.09(19) wt.% TiO2, 21.60(31) wt.% ZrO2, 27.94(12) wt.% SiO2; amounts of zircon (2.04 wt.%) and baddeleyite (5.42 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CaZr0.4Ti0.6[SiO4]O
  • Alphabetic Formula: CaO[SiO4]Ti0.6Zr0.4
  • Published Formula: CaTi1−xZrxOSiO4, x=0.4
  • Refined Formula: CaO5SiTi0.62Zr0.38
  • Wyckoff Sequence: 15,f2e3a
  • Z Formula Units: 4
  • Density: ρ = 3.71 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

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_1521163

  • 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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