Inorganic Solid Phases

sample PC126 (Na0.04Ca0.82Mg0.79Ti0.05Cr0.01Fe0.22Al0.25Si1.81O6) Crystal Structure

General Information

  • Phase Label(s): Na0.04Ca0.82Mg0.79Ti0.05Cr0.01Fe0.22Al0.25Si1.81O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): augite/diopside
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens AED2 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; I > 3σ(I), wR = 0.023
  • Sample Detail(s): clinopyroxene sample from Brazil, Rio Grande do Norte, Pico Cabugi, electron microprobe analysis; Si1.863Al0.288Mg0.957Fe0.105Ti0.010Cr0.041Ca0.654Na0.078Mn0.004, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.078Ca0.654Mg0.957Ti0.010Cr0.041Mn0.004Fe0.105Al0.288Si1.863O6
  • Alphabetic Formula: Al0.288Ca0.654Cr0.041Fe0.105Mg0.957Mn0.004Na0.078O6Si1.863Ti0.010
  • Published Formula: sample PC126
  • Refined Formula: Al0.29Ca0.64Cr0.04Fe0.12Mg0.95Mn0Na0.08O6Si1.86Ti0.01
  • Wyckoff Sequence: 15,f4e3
  • Z Formula Units: 4
  • Density: ρ = 3.32 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_1324399

  • 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