Inorganic Solid Phases

Ca15.5REE3.5(Al,Fe3+)4Fe2+(Mg5Ti3)Si17.5Al0.5O71(OH)7 (Ca15.5Mg5Ce3.5Ti3Fe3Al2.5Si17.5O71[OH]7) Crystal Structure

General Information

  • Phase Label(s): Ca15.5Mg5Ce3.5Ti3Fe3Al2.5Si17.5O71[OH]7
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): vesuvianite
  • Pearson Symbol: tP260
  • Space Group: 85
  • Phase Prototype: Ca19.32Mg1.87Fe1.39Al9.42[SiO4]10[Si2O7]4O0.81[OH]9.19
  • Measurement Detail(s): 25 (determination of cell parameters), automatic diffractometer; Nicolet R3 (determination of structural parameters), X-rays, Mo Kα (determination of structural parameters), T = 295 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 197 variables; 2874 reflections; F > 3σ(F), R = 0.0664; wR = 0.0722
  • Sample Detail(s): vesuvianite sample from U.S.A. California, San Benito County, electron microprobe analysis; 26.02 wt.% CaO, 0.04 wt.% K2O, 0.06 wt.% Na2O, 4.35 wt.% Al2O3, 4.75 wt.% MgO, 6.69 wt.% TiO2, 0.44 wt.% ZnO, 0.37 wt.% MnO, 6.56 wt.% FeO, 0.34 wt.% CuO, 30.55 wt.% SiO2, 0.18 wt.% F0.18, 17.19 wt.% (Ce,La,Nd,Pr,Gd,Sm)2O3, single crystal, 0.256×0.3 mm2 cross-section (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca15.5Mg5Ce3.5Ti3Fe3Al2.5Si17.5O71[OH]7
  • Alphabetic Formula: Al2.5Ca15.5Ce3.5Fe3Mg5O71[OH]7Si17.5Ti3
  • Published Formula: Ca15.5REE3.5(Al,Fe3+)4Fe2+(Mg5Ti3)Si17.5Al0.5O71(OH)7
  • Refined Formula: Al2.67Ca14.65Ce3.63Fe2.83H7Mg5O78Si17.50Ti3
  • Wyckoff Sequence: 85,g29fedc6ba
  • Z Formula Units: 2
  • Density: ρ = 3.75 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_2041415

  • 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