Inorganic Solid Phases

H0.02K0.14Na1.53Ca2.24Al4.53Si7.48[SO4]0.57Cl0.28O24F0.07 (K0.2Na2.42Ca1.33Al3.9Si8.11[CO3]0.28[SO4]0.13Cl0.58O24[OH]0.02) Crystal Structure

General Information

  • Phase Label(s): K0.2Na2.42Ca1.33Al3.9Si8.11[CO3]0.28[SO4]0.13Cl0.58O24[OH]0.02
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): marialite
  • Pearson Symbol: tP122
  • Space Group: 86
  • Phase Prototype: H0.08K0.1Na2Ca1.84Al4.24Si7.76[CO3]0.475[SO4]0.09Cl0.49O24[H2O]0.03
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; ADP-2 (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, sulfate, silicate, chloride
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement; 2288 reflections, RP = 0.0445; wRP = 0.0580; RB = 0.0391
  • Sample Detail(s): scapolite sample from Canada, Ontario, Minden area, electron microprobe analysis; 48.98 wt.% SiO2, 25.24 wt.% Al2O3, 13.72 wt.% CaO, 5.17 wt.% Na2O, 2.74 wt.% CO2, 1.41 wt.% SO3, 1.1 wt.% Cl, 0.72 wt.% K2O, 0.29 wt.% SrO, 0.18 wt.% H2O, 0.14 wt.% F, 0.02 wt.% BaO, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H0.02K0.14Na1.53Ca2.24Al4.53Si7.48[CO3]0.095[SO4]0.57Cl0.35O24
  • Alphabetic Formula: Al4.53[CO3]0.095Ca2.24Cl0.35H0.02K0.14Na1.53O24[SO4]0.57Si7.48
  • Published Formula: H0.02K0.14Na1.53Ca2.24Al4.53Si7.48[SO4]0.57Cl0.28O24F0.07
  • Refined Formula: Al4.52C0.09Ca2.24Cl0.35K0.14Na1.53O26.56S0.57Si7.48
  • Wyckoff Sequence: 86,g15a
  • Z Formula Units: 2
  • Density: ρ = 2.77 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1818881

  • 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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