Inorganic Solid Phases

(Ca2.78Mg0.06Mn2+0.06Fe2+0.10)(Al0.56Fe2+0.04Fe3+1.20Ti3+0.13Ti4+0.07)(Si2.85Fe3+0.07Ti4+0.05)(O11.84(OH)0.16) (Ca2.75Mg0.05Ti0.21Mn0.07Fe1.34Al0.67Si2.88O11.83[OH]0.17) Crystal Structure

General Information

  • Phase Label(s): Ca2.75Mg0.05Ti0.21Mn0.07Fe1.34Al0.67Si2.88O11.83[OH]0.17
  • Structure Class(es): garnet family
  • Classification by Properties:
  • Mineral Name(s): andradite
  • Pearson Symbol: cI160
  • Space Group: 230
  • Phase Prototype: Ca3Al2[SiO4]3
  • Measurement Detail(s): automatic diffractometer; 60 (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; I > 3σ(I), R = 0.0114; wR = 0.0104
  • Sample Detail(s): melanite sample from Italy, Apennines, Basilicata, La Cupa, Monte Vulture, sample prepared from melanite, electron microprobe analysis; Ca2.77Mg0.05Mn2+0.08Fe2+0.10Al0.57Fe3+1.24Ti0.19Si2.89Fe3+0.08O11.88[OH]0.12, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca2.78Mg0.06Ti0.25Mn0.06Fe1.41Al0.56Si2.85O11.84[OH]0.16
  • Alphabetic Formula: Al0.56Ca2.78Fe1.41Mg0.06Mn0.06O11.84[OH]0.16Si2.85Ti0.25
  • Published Formula: (Ca2.78Mg0.06Mn2+0.06Fe2+0.10)(Al0.56Fe2+0.04Fe3+1.20Ti3+0.13Ti4+0.07)(Si2.85Fe3+0.07Ti4+0.05)(O11.84(OH)0.16)
  • Refined Formula: Al0.56Ca2.78Fe1.41H0.16Mg0.06Mn0.06O12Si2.85Ti0.25
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.79 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1601687

  • 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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