Inorganic Solid Phases

Ca4(Fe1.83Mn0.10Mg0.06)(Al1.97Fe0.04)Al2B2Si8O30(OH)2 (Ca2Mg0.05Fe0.95Al2Si4[BO3]O12[OH]) Crystal Structure

General Information

  • Phase Label(s): Ca2Mg0.05Fe0.95Al2Si4[BO3]O12[OH]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): axinite-(Fe)
  • Pearson Symbol: aP52
  • Space Group: 2
  • Phase Prototype: Ca2(Mn0.5Fe0.5)Al2[Si2O7]2BO[OH]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 242 variables; F > 4σ(F), R = 0.0184; wR = 0.0513
  • Sample Detail(s): ferroaxinite sample from Czech Republic, Central Bohemian Region, Malesov, electron microprobe analysis; Ca4(Fe1.83Mn0.10Mg0.06)(Al1.97Fe0.04)Al2B2Si8O30[OH]2, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca2Mg0.05Fe0.95Al2Si4[BO3]O12[OH]
  • Alphabetic Formula: Al2[BO3]Ca2Fe0.95Mg0.05O12[OH]Si4
  • Published Formula: Ca4(Fe1.83Mn0.10Mg0.06)(Al1.97Fe0.04)Al2B2Si8O30(OH)2
  • Refined Formula: Al1.98BCa2Fe0.96HMg0.06O16Si4
  • Wyckoff Sequence: 2,i26
  • Z Formula Units: 2
  • 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_1123481

  • 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