Inorganic Solid Phases

Na4(H2O)16(H2V10O28)·6H2O (H0.5Na1.5Ca0.5V5O14[H2O]11) Crystal Structure

General Information

  • Phase Label(s): H0.5Na1.5Ca0.5V5O14[H2O]11
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): gunterite
  • Pearson Symbol: mS132
  • Space Group: 12
  • Phase Prototype: H0.5Na1.5Ca0.5V5O14[H2O]11
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku R-AXIS RAPID II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071075 nm (determination of cell and structural parameters), T = 298(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement on F2; 186 variables; 1128 reflections, R = 0.0726; wR = 0.1916
  • Sample Detail(s): gunterite sample from U.S.A. Colorado, San Miguel County, Slick Rock district, West Sunday mine, electron microprobe analysis; (Na3.20K0.02Ca0.87)[H1.06(V9.99Al0.01)O28][H2O]22, single crystal (determination of cell parameters), single crystal, 0.030×0.150×0.250 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H0.5Na1.5Ca0.5V5O14[H2O]11
  • Alphabetic Formula: Ca0.5H0.5[H2O]11Na1.5O14V5
  • Published Formula: Na4(H2O)16(H2V10O28)·6H2O
  • Refined Formula: Ca0.55H22Na1.45O25V5
  • Wyckoff Sequence: 12,j9i14g
  • Z Formula Units: 4
  • Density: ρ = 2.40 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_1226430

  • 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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