Inorganic Solid Phases

Ba(Na0.43Ca0.31Ce0.280.11)(CO3)2·2.6H2O (Na0.54BaCa0.31Ce0.28[CO3]2[H2O]2.6) Crystal Structure

General Information

  • Phase Label(s): Na0.54BaCa0.31Ce0.28[CO3]2[H2O]2.6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): ewaldite
  • Pearson Symbol: hP60
  • Space Group: 186
  • Phase Prototype: BaCa[CO3]2[H2O]2.6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Syntex P1 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 698 reflections, R = 0.045
  • Sample Detail(s): ewaldite sample from Russia, Kola Peninsula, Vuoriyarvi massif, electron microprobe analysis; 3.30 wt.% Na2O, 5.34 wt.% CaO, 2.14 wt.% SrO, 41.37 wt.% BaO, 2.19 wt.% La2O3, 6.55 wt.% Ce2O3, 1.21 wt.% Pr2O3, 1.64 wt.% Nd2O3, 0.35 wt.% Sm2O3, 24.09 wt.% CO2, 11.82 wt.% H2O, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.54BaCa0.31Ce0.28[CO3]2[H2O]2.6
  • Alphabetic Formula: Ba[CO3]2Ca0.31Ce0.28[H2O]2.6Na0.54
  • Published Formula: Ba(Na0.43Ca0.31Ce0.280.11)(CO3)2·2.6H2O
  • Refined Formula: BaCCaH5.40O8.64
  • Wyckoff Sequence: 186,d4cb2a
  • Z Formula Units: 2
  • Density: ρ = 3.89 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
B11 [nm2]
B22 [nm2]
B33 [nm2]
2B12 [nm2]
2B13 [nm2]
2B23 [nm2]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1004465

  • 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