Inorganic Solid Phases

NaCa[B5O8(OH)2]·3H2O (NaCaB5O7[OH]4[H2O]3 tuz) Crystal Structure

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General Information

  • Phase Label(s): NaCaB5O7[OH]4[H2O]3 tuz
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): tuzlaite
  • Pearson Symbol: mP80
  • Space Group: 14
  • Phase Prototype: NaCaB5O8[OH]2[H2O]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, borate, hydrate
  • Interpretation Detail(s): complete structure determined, 205 variables; 1150 reflections; I > 3σ(I), R = 0.028; wR = 0.033
  • Sample Detail(s): tuzlaite sample from Bosnia and Herzegovina, Tuzla, chemical analysis, thermogravimetry; 10.25 wt.% Na2O, 14.64 wt.% CaO, 52.19 wt.% B2O3, 21.66 wt.% H2O, single crystal (determination of cell parameters), single crystal, 0.1×0.1×0.5 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NaCaB5O8[OH]2[H2O]3
  • Alphabetic Formula: B5Ca[H2O]3NaO8[OH]2
  • Published Formula: NaCa[B5O8(OH)2]·3H2O
  • Refined Formula: B5CaH8NaO13
  • Wyckoff Sequence: 14,e20
  • Z Formula Units: 4
  • Density: ρ = 2.24 Mg·m−3
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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]

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_1617044

  • 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)

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