Inorganic Solid Phases

Ca2Na3[(OH)(SO4)3], rt (Na7Ca3[SO4]6[OH][H2O]0.8, T = 509 K) Crystal Structure

General Information

  • Phase Label(s): Na7Ca3[SO4]6[OH][H2O]0.8
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s): cesanite
  • Pearson Symbol: hP43
  • Space Group: 174
  • Phase Prototype: Na7Ca3[SO4]6[OH][H2O]0.8
  • Measurement Detail(s): Guinier-Lenné film (determination of cell parameters), automatic diffractometer; Syntex P21 (determination of structural parameters), X-rays, Cu Kα1 (determination of cell parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters), T = 509 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, sulfate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, least-squares refinement; 236 reflections; I > 3σ(I), R = 0.043; wR = 0.042
  • Sample Detail(s): cesanite sample from (Italy, Rome, Rome University, Mineralogical Museum), electron microprobe analysis; Ca1.53Sr0.03Na3.42K0.02((Cl0.06F0.06OH0.44)(S2.99O12))[H2O]0.44, powder (determination of cell parameters), single crystal, 0.2×0.3×0.5 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na3.44Ca1.56[SO4]3[OH]0.56[H2O]0.44
  • Alphabetic Formula: Ca1.56[H2O]0.44Na3.44[OH]0.56[SO4]3
  • Published Formula: Ca2Na3[(OH)(SO4)3], rt
  • Refined Formula: Ca1.49H1.88Na3.51O12.94S3
  • Wyckoff Sequence: 176,ih5fa
  • Z Formula Units: 2
  • Density: ρ = 2.74 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
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1004443

  • 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