Inorganic Solid Phases

{(Ca3.86Na0.02Mn0.08)Al4(Al0.93Fe0.46Mg0.67)}Si6O21(OH)7, (Ca,Mn)CaAl2(OH)2(Mg,Fe2+,Al,Fe3+)[(OH),O]SiO4Si2O6(OH) (Ca2Mg0.3Fe0.6Al2.1Si3O10.5[OH]3.5) Crystal Structure

General Information

  • Phase Label(s): Ca2Mg0.3Fe0.6Al2.1Si3O10.5[OH]3.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): pumpellyite-(Fe2+)/pumpellyite-(Fe3+)
  • Pearson Symbol: mS88
  • Space Group: 12
  • Phase Prototype: Ca2(Mg0.1Mn0.15Al0.75)3Si3O11[OH]3
  • Measurement Detail(s): 20 (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 1318 reflections; F > 3σ(F), R = 0.0269; wR = 0.0274
  • Sample Detail(s): pumpellyite sample from Japan, Gunma Prefecture, Sanbagawa, Oonara, electron microprobe analysis, single crystal, 0.11×0.10×0.14 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca1.95Mg0.35Fe0.25Al2.45Si3O10.5[OH]3.5
  • Alphabetic Formula: Al2.45Ca1.95Fe0.25Mg0.35O10.5[OH]3.5Si3
  • Published Formula: {(Ca3.86Na0.02Mn0.08)Al4(Al0.93Fe0.46Mg0.67)}Si6O21(OH)7, (Ca,Mn)CaAl2(OH)2(Mg,Fe2+,Al,Fe3+)[(OH),O]SiO4Si2O6(OH)
  • Refined Formula: Al2.80Ca2Fe0.20H4O14Si3
  • Wyckoff Sequence: 12,j4i13f
  • Z Formula Units: 4
  • Density: ρ = 3.23 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_2041491

  • 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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