Inorganic Solid Phases

[Ca2.93Mn2+1.06Fe2+0.01][Sb5+3.95Mg0.05]F0.15O13.85 (Ca1.465Mg0.025Mn0.53Fe0.005Sb1.975O6.925F0.075) Crystal Structure

General Information

  • Phase Label(s): Ca1.465Mg0.025Mn0.53Fe0.005Sb1.975O6.925F0.075
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): ingersonite
  • Pearson Symbol: hP66
  • Space Group: 152
  • Phase Prototype: Mn2Sb2O7
  • Measurement Detail(s): automatic diffractometer (determination of cell and structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluoride, oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 105 variables; 2219 reflections; F > 4σ(F), R = 0.0232
  • Sample Detail(s): ingersonite sample from (U.S.A. Washington D.C., Smithsonian Institution), electron microprobe analysis; Ca2.93Mn1.06Fe0.01Sb3.95Mg0.05F0.15O13.85, single crystal (determination of cell parameters), single crystal, 0.400×0.410×0.450 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca1.465Mg0.025Mn0.53Fe0.005Sb1.975O6.925F0.075
  • Alphabetic Formula: Ca1.465F0.075Fe0.005Mg0.025Mn0.53O6.925Sb1.975
  • Published Formula: [Ca2.93Mn2+1.06Fe2+0.01][Sb5+3.95Mg0.05]F0.15O13.85
  • Refined Formula: Ca1.50Mg0.01Mn0.50O7Sb1.99
  • Wyckoff Sequence: 152,c9b2a2
  • Z Formula Units: 6
  • Density: ρ = 5.44 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1216789

  • 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