Inorganic Solid Phases

Ba6(PO4)2(CO3)Fe2+7Fe3+2(Si4O12)2O2(OH)4 (Ba6Fe9Si8[PO4]2[CO3]O26[OH]4) Crystal Structure

General Information

  • Phase Label(s): Ba6Fe9Si8[PO4]2[CO3]O26[OH]4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): devitoite
  • Pearson Symbol: aP70
  • Space Group: 2
  • Phase Prototype: Ba6Fe9Si8[PO4]2[CO3]O26[OH]4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku R-AXIS SPIDER (determination of structural parameters), X-rays, Mo Kα; λ = 0.071075 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, orthophosphate, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 321 variables; 1846 reflections, R = 0.1254; wR = 0.2467
  • Sample Detail(s): devitoite sample from U.S.A. California, Fresno County, Big Creek, Esquire mine, electron microprobe analysis; (Ba5.45Ca0.19)[PO4]1.47O0.30[CO3](Fe2+6.60Mg0.40)(Fe3+1.64Ti4+0.22Al0.14)(Si7.51Al0.49)O26[OH]4, single crystal (determination of cell parameters), single crystal, 0.001×0.023×0.130 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba6Fe9Si8[PO4]2[CO3]O26[OH]4
  • Alphabetic Formula: Ba6[CO3]Fe9O26[OH]4[PO4]2Si8
  • Published Formula: Ba6(PO4)2(CO3)Fe2+7Fe3+2(Si4O12)2O2(OH)4
  • Refined Formula: Ba6CFe9H4O41P1.48Si8
  • Wyckoff Sequence: 2,i34ba
  • Z Formula Units: 1
  • Density: ρ = 4.29 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
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1225089

  • 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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