Inorganic Solid Phases

(Na0.39)(Mg,Fe,Mn)2(Ca,Y,REE)18(P,Si)14O56 (Na0.2Ca8.15Y0.2Ce0.65Mg0.7Fe0.3[SiO4]0.05[PO4]6.95) Crystal Structure

General Information

  • Phase Label(s): Na0.2Ca8.15Y0.2Ce0.65Mg0.7Fe0.3[SiO4]0.05[PO4]6.95
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): whitlockite
  • Pearson Symbol: hR276
  • Space Group: 161
  • Phase Prototype: Ca9.5(Mg0.8Fe0.2)[PO4]7
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, orthosilicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement on F2; 147 variables; 1103 reflections, R = 0.0632; wR = 0.1130
  • Sample Detail(s): merrillite sample from Moon (Apollo 14 mission), electron microprobe analysis; (P13.895Si0.049)(Fe0.618Mn0.018Mg1.432Ca16.826Na0.388(Y,REE)1.384)O56, single crystal (determination of cell parameters), single crystal, 0.06×0.16×0.24 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.2Ca8.15Mg0.7Y0.2Ce0.65Fe0.3[SiO4]0.05[PO4]6.95
  • Alphabetic Formula: Ca8.15Ce0.65Fe0.3Mg0.7Na0.2[PO4]6.95[SiO4]0.05Y0.2
  • Published Formula: (Na0.39)(Mg,Fe,Mn)2(Ca,Y,REE)18(P,Si)14O56
  • Refined Formula: Ca8.50Ce0.36Fe0.23Mg0.77Na0.22O28P6.94Si0.02Y0.14
  • Wyckoff Sequence: 161,b14a4
  • Z Formula Units: 6
  • Density: ρ = 3.35 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1212874

  • 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

    Citation copied