Inorganic Solid Phases

Ca2Mn3+3O2(PO4)3·3H2O (Ca2Mn3[PO4]3O2[H2O]3 mon1) Crystal Structure

General Information

  • Phase Label(s): Ca2Mn3[PO4]3O2[H2O]3 mon1
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): robertsite
  • Pearson Symbol: mS300
  • Space Group: 9
  • Phase Prototype: Ca2Fe3[PO4]3O2[H2O]3
  • Measurement Detail(s): automatic diffractometer; 5282 (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 677 variables; 9678 reflections; I > 2σ(I), R = 0.045; wR = 0.107
  • Sample Detail(s): robertsite sample from U.S.A. South Dakota, Custer County, Black Hills, Tip Top mine, sample prepared from robertsite, chemical analysis; Ca1.93(Mn2.92Fe0.07)O1.84[PO4]3.04[H2O]2.72, single crystal (determination of cell parameters), single crystal, 0.06×0.06×0.07 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2Mn3[PO4]3O2[H2O]3
  • Alphabetic Formula: Ca2[H2O]3Mn3O2[PO4]3
  • Published Formula: Ca2Mn3+3O2(PO4)3·3H2O
  • Refined Formula: Ca2H6Mn3O17P3
  • Wyckoff Sequence: 9,a75
  • Z Formula Units: 12
  • Density: ρ = 3.25 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_1635344

  • 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