Inorganic Solid Phases

(Na0.73K0.25Ca1.72)(Mg2.42Fe2+0.61Fe3+1.04Al0.48Mn0.02Ti0.67)(Si5.75Al2.25)(O,OH)24 (K0.5Na0.5Ca2Mg3Ti0.5FeAl2.5Si6O23[OH]) Crystal Structure

General Information

  • Phase Label(s): K0.5Na0.5Ca2Mg3Ti0.5FeAl2.5Si6O23[OH]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kaersutite
  • Pearson Symbol: mS82
  • Space Group: 12
  • Phase Prototype: NaCa2Mg3(Mg0.5Al0.5)2(Al0.25Si0.75)8O22F2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; 4-circle (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 971 reflections; I > 0, R = 0.072
  • Sample Detail(s): kaersutite sample from Japan, Nagasaki Prefecture, Gonoura, Iki Island, Numazu, single crystal (determination of cell parameters), single crystal, 0.04×0.08×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.25Na0.73Ca1.72Mg2.44Ti0.67Fe1.65Al2.73Si5.75O23.51[OH]0.49
  • Alphabetic Formula: Al2.73Ca1.72Fe1.65K0.25Mg2.44Na0.73O23.51[OH]0.49Si5.75Ti0.67
  • Published Formula: (Na0.73K0.25Ca1.72)(Mg2.42Fe2+0.61Fe3+1.04Al0.48Mn0.02Ti0.67)(Si5.75Al2.25)(O,OH)24
  • Refined Formula: Al2.74Ca1.72Fe1.66K0.25Mg2.43Na0.73O24Si5.76Ti0.65
  • Wyckoff Sequence: 12,j7i3h2ga
  • Z Formula Units: 2
  • Density: ρ = 3.30 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_1720460

  • 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