Inorganic Solid Phases

(Na1−xCax/2)BaCe2(CO3)4F, Na1.91Ca0.17Ba1.73Sr0.13Ce2.40La1.05Nd0.42Pr0.27(CO3)7.15F2.19 (NaBaCe2[CO3]4F) Crystal Structure

General Information

  • Phase Label(s): NaBaCe2[CO3]4F
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): cordylite-(Ce)
  • Pearson Symbol: hP42
  • Space Group: 194
  • Phase Prototype: NaBaCe2[CO3]4F
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; STOE AED2 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F; 268 reflections; F > 3σ(F), R = 0.023; wR = 0.035
  • Sample Detail(s): cordylite sample from Canada, Quebec, Rouville County, Mt. Saint-Hilaire, chemical analysis; 4.298(2) wt.% Na2O, 0.71(13) wt.% CaO, 19.26(106) wt.% BaO, 0.96(22) wt.% SrO, 28.64(69) wt.% Ce2O3, 12.42(48) wt.% La2O3, 5.13(48) wt.% Nd2O3, 3.20(98) wt.% Pr2O3, 3.02(47) wt.% F, 22.85 wt.% CO2, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: NaBaCe2[CO3]4F
  • Alphabetic Formula: Ba[CO3]4Ce2FNa
  • Published Formula: (Na1−xCax/2)BaCe2(CO3)4F, Na1.91Ca0.17Ba1.73Sr0.13Ce2.40La1.05Nd0.42Pr0.27(CO3)7.15F2.19
  • Refined Formula: BaC4Ce2FNaO12
  • Wyckoff Sequence: 194,k2f2edca
  • Z Formula Units: 2
  • Density: ρ = 4.49 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]
2U12 [nm2]
2U13 [nm2]
2U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1410811

  • 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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