Inorganic Solid Phases

(Mg2.00Ca0.39Mn0.02Fe0.60)(Al1.885Fe0.04Ti0.025)(Si2.915Al0.085)O12 (Ca0.4Mg2Ti0.02Mn0.02Fe0.64Al2Si2.9O12, p = 2.15 GPa) Crystal Structure

General Information

  • Phase Label(s): Ca0.4Mg2Ti0.02Mn0.02Fe0.64Al2Si2.9O12
  • Structure Class(es): garnet family
  • Classification by Properties:
  • Mineral Name(s): pyrope
  • Pearson Symbol: cI160
  • Space Group: 230
  • Phase Prototype: Ca3Al2[SiO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell and structural parameters), X-rays, Mo K; λ = 0.07093 nm (determination of cell and structural parameters), p = 2.15 GPa (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined; pressure dependence studied, 31 reflections, R = 0.046; wR = 0.029
  • Sample Detail(s): pyrope sample from New Zealand, Kakanui, single crystal (determination of cell parameters), single crystal, 0.040×0.100×0.150 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.4Mg2Ti0.02Mn0.02Fe0.64Al2Si2.9O12
  • Alphabetic Formula: Al2Ca0.4Fe0.64Mg2Mn0.02O12Si2.9Ti0.02
  • Published Formula: (Mg2.00Ca0.39Mn0.02Fe0.60)(Al1.885Fe0.04Ti0.025)(Si2.915Al0.085)O12
  • Refined Formula: Al1.95Ca0.39Fe0.67Mg1.99Mn0.06O12Si2.92Ti0.02
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.76 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1616334

  • 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)

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