Inorganic Solid Phases

Ca8Ce2(Al0.5Fe3+0.5)(☐,Li,Be)2Si6B8O36(OH,F)2, Li0.49Ca8.38Be0.36Ce2Th0.33Ti0.13Fe0.40Al0.44Si6.02B8O36[OH]0.85F0.76 (LiCa8Ce2Fe0.5Al0.5Si6B8O36[OH]F) Crystal Structure

General Information

  • Phase Label(s): LiCa8Ce2Fe0.5Al0.5Si6B8O36[OH]F
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): piergorite-(Ce)
  • Pearson Symbol: mP130
  • Space Group: 13
  • Phase Prototype: LiCa8Ce2(Fe0.5Al0.5)Si6B8O36([OH]0.5F0.5)2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, borate, silicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 6480 reflections; F > 3σ(F), R = 0.059
  • Sample Detail(s): piergorite sample from Italy, Latium, Vico volcanic complex, Tre Croci di Vetralla, electron microprobe analysis; 23.90 wt.% SiO2, 18.41 wt.% B2O3, 0.60 wt.% BeO, 0.48 wt.% Li2O, 2.09 wt.% Fe2O3, 0.35 wt.% MnO, 0.71 wt.% TiO2, 1.47 wt.% Al2O3, 0.06 wt.% MgO, 31.06 wt.% CaO, 5.73 wt.% ThO2, 0.79 wt.% UO2, 6.24 wt.% Ce2O3, 0.96 wt.% F, 6.38 wt.% Ln2O3, single crystal (determination of cell parameters), single crystal, 0.01×0.07×0.11 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: LiCa8Ce2Fe0.5Al0.5Si6B8O36[OH]F
  • Alphabetic Formula: Al0.5B8Ca8Ce2FFe0.5LiO36[OH]Si6
  • Published Formula: Ca8Ce2(Al0.5Fe3+0.5)(☐,Li,Be)2Si6B8O36(OH,F)2, Li0.49Ca8.38Be0.36Ce2Th0.33Ti0.13Fe0.40Al0.44Si6.02B8O36[OH]0.85F0.76
  • Refined Formula: Al0.49B8Be0.54Ca8.60Ce1.10F0.24Fe0.35Li0.30O37.76Si6Th0.30Ti0.16
  • Wyckoff Sequence: 13,g31fea
  • Z Formula Units: 2
  • Density: ρ = 3.69 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_1213336

  • 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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