Inorganic Solid Phases

(Ca,Ba)Ca13Mg2[SiO4]8, Ca24.6Ba1.2Mg4.8Mn1.4[SiO4]16 (Ba0.6Ca12.3Mg2.4Mn0.7[SiO4]8) Crystal Structure

General Information

  • Phase Label(s): Ba0.6Ca12.3Mg2.4Mn0.7[SiO4]8
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): bredigite
  • Pearson Symbol: oP112
  • Space Group: 34
  • Phase Prototype: Ba0.6Ca12.3Mg2.4Mn0.7[SiO4]8
  • Measurement Detail(s): precession photographs (determination of cell parameters), automatic diffractometer; Philips PAILRED (determination of structural parameters), X-rays (determination of cell parameters), X-rays, Mo Kα; λ = 0.070926 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthosilicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 159 variables; 1977 reflections; I > 2σ(I), R = 0.108; wR = 0.059
  • Sample Detail(s): bredigite sample from (United Kingdom, Cambridge University, Mineralogical Collection), single crystal (determination of cell parameters), single crystal, 0.12×0.12×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba0.6Ca12.3Mg2.4Mn0.7[SiO4]8
  • Alphabetic Formula: Ba0.6Ca12.3Mg2.4Mn0.7[SiO4]8
  • Published Formula: (Ca,Ba)Ca13Mg2[SiO4]8, Ca24.6Ba1.2Mg4.8Mn1.4[SiO4]16
  • Refined Formula: Ba0.29Ca13.47Mg1.81Mn0.43O32Si8
  • Wyckoff Sequence: 34,c26b2a2
  • Z Formula Units: 2
  • Density: ρ = 3.47 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]

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_1615827

  • 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