Inorganic Solid Phases

Ca4(Ca0.7Na0.3)3Na0.7Li5[B(t)12B(d)10O36(O,OH)6](CO3)(OH)(OH,H2O) (Na1.6Li5Ca6.1B22[CO3]O39[OH]4[H2O]) Crystal Structure

General Information

  • Phase Label(s): Na1.6Li5Ca6.1B22[CO3]O39[OH]4[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR249
  • Space Group: 146
  • Phase Prototype: (Na0.3Ca0.7)3Na0.7Li5Ca4B22[CO3]O39[OH]4[H2O]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Syntex P1 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, borate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 272 variables; 3281 reflections, R = 0.0716; wR = 0.1018
  • Sample Detail(s): sample prepared from Li2CO3, CaO, B2O3, NaCl, single crystal (determination of cell parameters), single crystal, 0.200×0.350×0.350 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na1.6Li5Ca6.1B22[CO3]O39[OH]4[H2O]
  • Alphabetic Formula: B22[CO3]Ca6.1[H2O]Li5Na1.6O39[OH]4
  • Published Formula: Ca4(Ca0.7Na0.3)3Na0.7Li5[B(t)12B(d)10O36(O,OH)6](CO3)(OH)(OH,H2O)
  • Refined Formula: B22CCa6.10H3Li5Na1.60O47
  • Wyckoff Sequence: 146,b25a8
  • Z Formula Units: 3
  • Density: ρ = 2.62 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_1121617

  • 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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