Inorganic Solid Phases

Li0.2Nd0.8/3Zr2(PO4)3 (Li0.4Nd0.54Zr4[PO4]6 ht, T = 1273 K) Crystal Structure

General Information

  • Phase Label(s): Li0.4Nd0.54Zr4[PO4]6 ht
  • Structure Class(es): Nasicon family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR105
  • Space Group: 148
  • Phase Prototype: CaTi4[PO4]6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips X'Pert PRO MPD (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters), T = 1273 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase; 69 variables, RP = 0.126; wRP = 0.0954; RB = 0.0479
  • Sample Detail(s): sample prepared from Nd2O3, ZrOCl2[H2O]8, NH4H2PO4, Li2CO3, amounts of ZrP2O7, Zr2O[PO4]2, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Li0.4Nd0.54Zr4[PO4]6
  • Alphabetic Formula: Li0.4Nd0.54[PO4]6Zr4
  • Published Formula: Li0.2Nd0.8/3Zr2(PO4)3
  • Refined Formula: Nd0.53O24P6Zr4
  • Wyckoff Sequence: 148,f5c2a
  • Z Formula Units: 3
  • Density: ρ = 3.33 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1217811

  • 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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