Inorganic Solid Phases

(Ca,Mn)3(Al1.9Fe0.1)(SiO4)3(O4H4)0.01 (Ca3Fe0.1Al1.9[SiO4]3, T = 20 K) Crystal Structure

General Information

  • Phase Label(s): Ca3Fe0.1Al1.9[SiO4]3
  • Structure Class(es): garnet family
  • Classification by Properties: nonmetal
  • Mineral Name(s): grossular
  • Pearson Symbol: cI160
  • Space Group: 230
  • Phase Prototype: Ca3Al2[SiO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Intense Pulsed Neutron Source, GPPD (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 20 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthosilicate
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, least-squares refinement; 1613 reflections; F2 > 3σ(F2), R = 0.0666; wR = 0.0743
  • Sample Detail(s): grossular sample from U.S.A. California, San Diego County, Ramona, electron microprobe analysis; (Ca2.99Mn0.01)(Al1.90Fe0.10)[SiO4]2.99[O4H4]0.01, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca3Fe0.1Al1.9[SiO4]3
  • Alphabetic Formula: Al1.9Ca3Fe0.1[SiO4]3
  • Published Formula: (Ca,Mn)3(Al1.9Fe0.1)(SiO4)3(O4H4)0.01
  • Refined Formula: Al1.88Ca3Fe0.12O12Si3
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.62 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

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1616148

  • 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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