Inorganic Solid Phases

Mg12(PO3OH,CO3)(PO4)5(OH,O)6 (H0.76Mg12[PO4]5.76[CO3]0.24O[OH]5) Crystal Structure

General Information

  • Phase Label(s): H0.76Mg12[PO4]5.76[CO3]0.24O[OH]5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): holtedahlite
  • Pearson Symbol: hP49
  • Space Group: 157
  • Phase Prototype: H0.76Mg12[PO4]5.76[CO3]0.24(O0.17[OH]0.83)6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Syntex P1 (determination of structural parameters), X-rays, Mo Kα (determination of cell parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, orthophosphate, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 87 variables; 1202 reflections; I > 3σ(I), R = 0.031; wR = 0.035
  • Sample Detail(s): holtedahlite sample from Norway, Modum, Tingelstadtjern serpentine-magnesite deposit, single crystal (determination of cell parameters), single crystal, 0.15×0.25×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H0.76Mg12[PO4]5.76[CO3]0.24O[OH]5
  • Alphabetic Formula: [CO3]0.24H0.76Mg12O[OH]5[PO4]5.76
  • Published Formula: Mg12(PO3OH,CO3)(PO4)5(OH,O)6
  • Refined Formula: C0.24H5.76Mg12O29.76P5.76
  • Wyckoff Sequence: 157,d4c6b2a3
  • Z Formula Units: 1
  • Density: ρ = 2.93 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]
2U12 [nm2]
2U13 [nm2]
2U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1814698

  • 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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