Inorganic Solid Phases

[K0.9Sr0.1(H2O)1.1](Ca5.3Na0.5Fe0.1Mg0.1)(Si6.3Al3.7)O22(SO4)1.4(CO3OH)0.5(O4H4) (K0.5Na0.25Ca2.75Al1.85Si3.15[CO3]0.25[SO4]0.7O11[OH]0.5[H2O]0.5) Crystal Structure

General Information

  • Phase Label(s): K0.5Na0.25Ca2.75Al1.85Si3.15[CO3]0.25[SO4]0.7O11[OH]0.5[H2O]0.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): tuscanite
  • Pearson Symbol: mP100
  • Space Group: 14
  • Phase Prototype: K0.5Na0.25Ca2.75(Al0.92Si0.08)Si3[CO3]0.25[SO4]0.7O11[OH]0.5[H2O]0.5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, sulfate, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 2420 reflections; I > 3σ(I), R = 0.035; wR = 0.038
  • Sample Detail(s): tuscanite sample from Italy, Tuscany, Pitigliano, chemical analysis; (K0.88Sr0.04[H2O]1.08)(Ca5.25Na0.51Fe3+0.10Mg0.11)(Si6.34Al3.66)O22[SO4]1.38[CO3OH]0.55[O4H4]0.11, single crystal (determination of cell parameters), single crystal, 0.12×0.15×0.27 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.5Na0.25Ca2.75Al1.85Si3.15[CO3]0.25[SO4]0.7O11[OH]0.5[H2O]0.5
  • Alphabetic Formula: Al1.85[CO3]0.25Ca2.75[H2O]0.5K0.5Na0.25O11[OH]0.5[SO4]0.7Si3.15
  • Published Formula: [K0.9Sr0.1(H2O)1.1](Ca5.3Na0.5Fe0.1Mg0.1)(Si6.3Al3.7)O22(SO4)1.4(CO3OH)0.5(O4H4)
  • Refined Formula: Al1.85Ca2.89K0.51O15S0.95Si3.15
  • Wyckoff Sequence: 14,e25
  • Z Formula Units: 4
  • Density: ρ = 2.86 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_1615857

  • 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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