Inorganic Solid Phases

Ba4Ti2Na2(Mn,Fe2+,Mg,Ca)Ti(Si2O7)2[(SO4)(PO4)]O2[O(OH)] (Na2Ba4Ti3Mn0.5Fe0.5[Si2O7]2[PO4][SO4]O3[OH] mon) Crystal Structure

General Information

  • Phase Label(s): Na2Ba4Ti3Mn0.5Fe0.5[Si2O7]2[PO4][SO4]O3[OH] mon
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): innelite 2M
  • Pearson Symbol: mP84
  • Space Group: 13
  • Phase Prototype: Na2Ba4Ti3Mn0.5Fe0.5[Si2O7]2[PO4][SO4]O3[OH]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, sulfate, disilicate, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 191 variables; 2017 reflections, R = 0.0781; wR = 0.2091
  • Sample Detail(s): innelite sample from Russia, Sakha (Yakutia), Inagli massif, electron microprobe analysis; (Ba3.94Sr0.06)(Na2.16Mn2+0.38Fe2+0.17Mg0.15Ca0.100.04)(Ti2.97Nb0.02Al0.02)Si4.01(S1.02P0.810.17)H1.84O25.79F0.21, twinned crystal (determination of cell parameters), twinned crystal, 0.019×0.107×0.120 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na2Ba4Ti3Mn0.5Fe0.5[Si2O7]2[PO4][SO4]O3[OH]
  • Alphabetic Formula: Ba4Fe0.5Mn0.5Na2O3[OH][PO4][SO4][Si2O7]2Ti3
  • Published Formula: Ba4Ti2Na2(Mn,Fe2+,Mg,Ca)Ti(Si2O7)2[(SO4)(PO4)]O2[O(OH)]
  • Refined Formula: Al0.01Ba3.94Ca0.10F0.21Fe0.17H0.99Mg0.15Mn0.38Na2.16Nb0.02O25.79P0.81S1.02Si4Sr0.06Ti2.97
  • Wyckoff Sequence: 13,g19f2e2
  • Z Formula Units: 2
  • Density: ρ = 4.08 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1226609

  • 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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