Inorganic Solid Phases

(Na1.55Ca0.45)CaZrSi2O7(F1.55O0.45) (Na1.55Ca1.45Zr[Si2O7][OH]0.45F1.55) Crystal Structure

General Information

  • Phase Label(s): Na1.55Ca1.45Zr[Si2O7][OH]0.45F1.55
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): burpalite
  • Pearson Symbol: mP60
  • Space Group: 14
  • Phase Prototype: Ca3Hf[Si2O7]O2
  • Measurement Detail(s): automatic diffractometer; 36 (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, disilicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1419 reflections; F > 5σ(F), R = 0.067
  • Sample Detail(s): burpalite sample from Russia, Transbaikal (Zabaikale), Burpala massif, electron microprobe analysis; 31.82 wt.% SiO2, 13.86 wt.% Na2O, 14.52 wt.% CaO, 31.11 wt.% ZrO2, 1.23 wt.% H2O, 8.1 wt.% F et al., single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na1.55Ca1.45Zr[Si2O7][OH]0.45F1.55
  • Alphabetic Formula: Ca1.45F1.55Na1.55[OH]0.45[Si2O7]Zr
  • Published Formula: (Na1.55Ca0.45)CaZrSi2O7(F1.55O0.45)
  • Refined Formula: Ca1.45F1.55H0.45Na1.55O7.45Si2Zr
  • Wyckoff Sequence: 14,e15
  • Z Formula Units: 4
  • Density: ρ = 3.38 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
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_1617967

  • 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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