Inorganic Solid Phases

Ca2(Ca,Y)2(Ti4+,Fe3+)(R3+,☐)2[B4Si4O16(O,OH)6](OH)2 (Na0.18Ca2.86Y0.89Ce1.62Ti0.56Fe0.41Si4B4O20.9[OH]3.1) Crystal Structure

General Information

  • Phase Label(s): Na0.18Ca2.86Y0.89Ce1.62Ti0.56Fe0.41Si4B4O20.9[OH]3.1
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): tadzhikite-(Ce)
  • Pearson Symbol: mP90
  • Space Group: 13
  • Phase Prototype: Na0.18Ca2.86Y0.89Ce1.62Ti0.56Fe0.41Si4B4O20.9[OH]3.1
  • Measurement Detail(s): automatic diffractometer; 29 (determination of cell parameters), automatic diffractometer; Nicolet R3m (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, borate, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 1702 reflections; F > 5σ(F), R = 0.049; wR = 0.057
  • Sample Detail(s): tadzhikite sample from, electron microprobe analysis; (Ti0.564Fe0.296Al0.071Mn0.038)(Ca2.855Na0.338Y0.894Ce0.679Nd0.337La0.177Dy0.115Pr0.094Gd0.085Sm0.076Er0.048Ho0.018Yb0.015U0.027Th0.002)[B4Si4O16(O,OH)6](OH)2, single crystal (determination of cell parameters), single crystal, 0.13×0.21×0.31 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.18Ca2.86Y0.89Ce1.62Ti0.56Fe0.41Si4B4O20.9[OH]3.1
  • Alphabetic Formula: B4Ca2.86Ce1.62Fe0.41Na0.18O20.9[OH]3.1Si4Ti0.56Y0.89
  • Published Formula: Ca2(Ca,Y)2(Ti4+,Fe3+)(R3+,☐)2[B4Si4O16(O,OH)6](OH)2
  • Refined Formula: B4Ca2.86Ce1.62Fe0.41H2Na0.18O24Si4Ti0.56Y0.89
  • Wyckoff Sequence: 13,g21fea
  • Z Formula Units: 2
  • Density: ρ = 3.90 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_1014098

  • 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