Inorganic Solid Phases

Na0.5Li0.5MnFe2(PO4)3 (Na0.5Li0.5MnFe2[PO4]3) Crystal Structure

General Information

  • Phase Label(s): Na0.5Li0.5MnFe2[PO4]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS80
  • Space Group: 15
  • Phase Prototype: Na2Fe3[PO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE IPDS (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
  • Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement; 109 variables; 1050 reflections, R = 0.034; wR = 0.066
  • Sample Detail(s): sample prepared from NaH[CO3], Li2[CO3], MnO, Fe[SO4][H2O]7, [NH4]H2[PO4], atomic absorption spectroscopy, chemical analysis, colorimetry; P2.972Fe3+1.838Fe2+0.251Mn1.071Na0.476Li0.505O12, single crystal (determination of cell parameters), single crystal, 0.1×0.15×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.5Li0.5MnFe2[PO4]3
  • Alphabetic Formula: Fe2Li0.5MnNa0.5[PO4]3
  • Published Formula: Na0.5Li0.5MnFe2(PO4)3
  • Refined Formula: Fe2Li0.42MnNa0.58O12P3
  • Wyckoff Sequence: 15,f8e3a
  • Z Formula Units: 4
  • Density: ρ = 3.56 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1601871

  • 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