Inorganic Solid Phases

KCa4(Si8O20)F·8H2O (KCa4Si8O20F[H2O]8) Crystal Structure

General Information

  • Phase Label(s): KCa4Si8O20F[H2O]8
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): fluorapophyllite-(K) 1Q
  • Pearson Symbol: tP84
  • Space Group: 128
  • Phase Prototype: KCa4Si8O20F[H2O]8
  • Measurement Detail(s): automatic diffractometer; 61 (determination of cell parameters), automatic diffractometer; U.S.A. New York, Brookhaven National Laboratory, HFBR, H6M (determination of structural parameters), neutrons; λ = 0.11598 nm (determination of cell and structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, fluoride, hydrate
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, full-matrix least-squares refinement on F2; 70 variables; 1235 reflections, R = 0.0502; wR = 0.0465
  • Sample Detail(s): fluorapophyllite sample from India, Maharashtra State, Nashik, single crystal (determination of cell parameters), single crystal, 1.7×1.7×2.5 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KCa4Si8O20F[H2O]8
  • Alphabetic Formula: Ca4F[H2O]8KO20Si8
  • Published Formula: KCa4(Si8O20)F·8H2O
  • Refined Formula: Ca4FH16KO28Si8
  • Wyckoff Sequence: 128,i4hgba
  • Z Formula Units: 2
  • Density: ρ = 2.37 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]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1002362

  • 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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