Inorganic Solid Phases

LT-CaMn0.5Zr1.5(PO4)3 (CaZr1.5Mn0.5[PO4]3 rt) Crystal Structure

General Information

  • Phase Label(s): CaZr1.5Mn0.5[PO4]3 rt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR108
  • Space Group: 155
  • Phase Prototype: CaZr(Zr0.5Mn0.5)[PO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE STADI MP (determination of structural parameters), X-rays, Cu Kα1; λ = 0.1540593 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase; 46 variables; 353 reflections, RP = 0.0472; wRP = 0.0594; RB = 0.0336
  • Sample Detail(s): sample prepared from Mn(CH3COO)2, Ca[NO3]2, ZrOCl2, NH4H2PO4, ethylene glycol, amounts of ht-Ca0.67ZrMn0.33[PO4]2 (3.8 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CaZr1.5Mn0.5[PO4]3
  • Alphabetic Formula: Ca[PO4]3Mn0.5Zr1.5
  • Published Formula: LT-CaMn0.5Zr1.5(PO4)3
  • Refined Formula: CaMn0.50O12P3Zr1.50
  • Wyckoff Sequence: 155,f4edc3
  • Z Formula Units: 6
  • Density: ρ = 3.22 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_1240441

  • 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