Inorganic Solid Phases

K(MgAl2)(Al5Mg)Si6O18(BO3)3(OH)3O (K0.53Na0.19Ca0.26Mg2.2Fe0.74Al6.1Si6[BO3]3O18.6[OH]3.4) Crystal Structure

General Information

  • Phase Label(s): K0.53Na0.19Ca0.26Mg2.2Fe0.74Al6.1Si6[BO3]3O18.6[OH]3.4
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): maruyamaite
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18([OH]0.75F0.25)4
  • Measurement Detail(s): automatic diffractometer; 4678 (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II ULTRA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined; absolute structure determined, full-matrix least-squares refinement; 90 variables; 1149 reflections; I > 2σ(I), R = 0.0158; wR = 0.0398
  • Sample Detail(s): maruyamaite sample from Kazakhstan, Kokchetav, Kumdy-Kol mine, electron microprobe analysis, Mössbauer spectroscopy; (K0.53Na0.19Ca0.260.02)(Mg2.20Fe2+0.55Fe3+0.05Ti0.14Al0.07)(Al6)(Si5.97Al0.03O18)[BO3]3[OH]3(O0.60F0.16[OH]0.24), single crystal (determination of cell parameters), single crystal, 0.03×0.06×0.08 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.53Na0.19Ca0.26Mg2.2Fe0.74Al6.1Si6[BO3]3O18.6[OH]3.4
  • Alphabetic Formula: Al6.1[BO3]3Ca0.26Fe0.74K0.53Mg2.2Na0.19O18.6[OH]3.4Si6
  • Published Formula: K(MgAl2)(Al5Mg)Si6O18(BO3)3(OH)3O
  • Refined Formula: Al9B3K0.66Na0.34O31Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.11 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_1242058

  • 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

    Citation copied