Inorganic Solid Phases

K1.07Na0.01Ca1.97Be2.13Al0.84Si12.03O30(H2O)x, x ≈ 0.75 (KCa2Be2AlSi12O30[H2O]0.5) Crystal Structure

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General Information

  • Phase Label(s): KCa2Be2AlSi12O30[H2O]0.5
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): milarite
  • Pearson Symbol: hP98
  • Space Group: 192
  • Phase Prototype: KCa2(Be0.13Al0.07Si0.80)15O30[H2O]0.5
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Nicolet R3m (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; I > 4σ(I), R = 0.031
  • Sample Detail(s): milarite sample from Germany, Bavaria, Tittling, electron microprobe analysis; 72.96 wt.% SiO2, 4.34 wt.% Al2O3, 6.71 wt.% BeO, 0.01 wt.% MnO, 11.13 wt.% CaO, 0.04 wt.% Na2O, 5.08 wt.% K2O, 0.04 wt.% Rb2O, 0.02 BaO, 0.29 wt.% Y2O3, 1.29 wt.% H2O, single crystal (determination of cell parameters), single crystal, 0.20×0.24×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K1.1Ca2Be2.1Al0.9Si12O30[H2O]0.75
  • Alphabetic Formula: Al0.9Be2.1Ca2[H2O]0.75K1.1O30Si12
  • Published Formula: K1.07Na0.01Ca1.97Be2.13Al0.84Si12.03O30(H2O)x, x ≈ 0.75
  • Refined Formula: Al0.90Be2.10Ca2H1.50K1.10O30.75Si12
  • Wyckoff Sequence: 192,m3lh2fa
  • Z Formula Units: 2
  • Density: ρ = 2.55 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
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1903940

  • 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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