Inorganic Solid Phases

(Na0.30K0.03)(Na0.87Ca0.39Mn0.57Mg0.17)(Mg3.84Fe3+0.72Mn0.38Li0.06)(Si7.88Al0.12)O22F0.40(OH)1.60 (Na1.3Ca0.4Mg4Mn0.9Fe0.7Si8O22[OH]1.6F0.4) Crystal Structure

General Information

  • Phase Label(s): Na1.3Ca0.4Mg4Mn0.9Fe0.7Si8O22[OH]1.6F0.4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): manganocummingtonite [not IMA]
  • Pearson Symbol: mS88
  • Space Group: 12
  • Phase Prototype: Na1.2Ca0.4Mg4Mn0.9Fe0.7Si8O22([OH]0.8F0.2)2
  • Measurement Detail(s): automatic diffractometer (determination of cell and structural parameters), X-rays (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 862 reflections; I > 5σ(I), R = 0.016
  • Sample Detail(s): tirodite sample from India, Maharashtra State, Tirodi, electron microprobe analysis; 56.42 wt.% SiO2, 0.69 wt.% Al2O3, 7.01 wt.% Fe2O3, 19.51 wt.% MgO, 7.95 wt.% MnO, 2.62 wt.% CaO, 4.25 wt.% Na2O et al., single crystal (determination of cell parameters), single crystal, 0.10×0.16×0.26 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na1.3Ca0.4Mg4Mn0.9Fe0.7Si8O22[OH]1.6F0.4
  • Alphabetic Formula: Ca0.4F0.4Fe0.7Mg4Mn0.9Na1.3O22[OH]1.6Si8
  • Published Formula: (Na0.30K0.03)(Na0.87Ca0.39Mn0.57Mg0.17)(Mg3.84Fe3+0.72Mn0.38Li0.06)(Si7.88Al0.12)O22F0.40(OH)1.60
  • Refined Formula: Ca0.40F0.40Fe0.88H1.60Mg4.05Mn0.79Na1.18O23.60Si8
  • Wyckoff Sequence: 12,j7i3h3gba
  • Z Formula Units: 2
  • Density: ρ = 3.11 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_1618077

  • 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