Inorganic Solid Phases

(Ca1.95Na0.02K0.01)(Mg0.49Cr3+0.52Fe3+0.01)(Al1.58Cr3+0.42)Si2.95Al0.05O10.45(OH)3.55 (Ca2Mg0.48Cr0.94Al1.58Si3O10.52[OH]3.48) Crystal Structure

General Information

  • Phase Label(s): Ca2Mg0.48Cr0.94Al1.58Si3O10.52[OH]3.48
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): pumpellyite-(Mg)
  • Pearson Symbol: mS88
  • Space Group: 12
  • Phase Prototype: Ca2(Mg0.1Mn0.15Al0.75)3Si3O11[OH]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement on F2; 134 variables; 1566 reflections, R = 0.0246; wR = 0.0689
  • Sample Detail(s): pumpellyite sample from Russia, Urals, Sarany, electron microprobe analysis; (Ca1.95Na0.02K0.01)(Mg0.49Cr3+0.52Fe3+0.01)(Al1.58Cr3+0.42)Si2.95Al0.05O10.45[OH]3.55, single crystal (determination of cell parameters), single crystal, 0.1×0.1×0.6 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2Mg0.5Cr0.9Al1.6Si3O10.5[OH]3.5
  • Alphabetic Formula: Al1.6Ca2Cr0.9Mg0.5O10.5[OH]3.5Si3
  • Published Formula: (Ca1.95Na0.02K0.01)(Mg0.49Cr3+0.52Fe3+0.01)(Al1.58Cr3+0.42)Si2.95Al0.05O10.45(OH)3.55
  • Refined Formula: Al1.71Ca2Cr0.80H3.50Mg0.49O14Si3
  • Wyckoff Sequence: 12,j4i13f
  • Z Formula Units: 4
  • Density: ρ = 3.31 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
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1225282

  • 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