Inorganic Solid Phases

Ca1.5Ta2O6(OH); (Ca1.46Na0.15)(Ta1.72Nb0.28)O6[(OH)0.65F0.35] (Na0.28Ca2.86Ta3.44Nb0.56O12[OH]1.3F0.7) Crystal Structure

General Information

  • Phase Label(s): Na0.28Ca2.86Ta3.44Nb0.56O12[OH]1.3F0.7
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): hydroxycalciomicrolite
  • Pearson Symbol: cP96
  • Space Group: 213
  • Phase Prototype: Na0.28Ca2.86(Ta0.84Nb0.16)4O12[OH]1.3F0.7
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS X8 APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 35 variables; 497 reflections, R = 0.030; wR = 0.051
  • Sample Detail(s): hydroxycalciomicrolite sample from Brazil, Minas Gerais, Nazareno, Volta Grande mine, electron microprobe analysis; (Ca1.48Na0.06Mn0.01)(Ta1.88Nb0.11Sn0.01)O6.00([OH]0.76F0.20O0.04), single crystal (determination of cell parameters), single crystal, 0.02×0.04×0.05 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.28Ca2.86Ta3.44Nb0.56O12[OH]1.3F0.7
  • Alphabetic Formula: Ca2.86F0.7Na0.28Nb0.56O12[OH]1.3Ta3.44
  • Published Formula: Ca1.5Ta2O6(OH); (Ca1.46Na0.15)(Ta1.72Nb0.28)O6[(OH)0.65F0.35]
  • Refined Formula: Ca2.92F0.70H1.30Na0.31Nb0.49O13.30Ta3.47
  • Wyckoff Sequence: 213,e2d2c2ba
  • Z Formula Units: 4
  • Density: ρ = 6.01 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_1243770

  • 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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