Inorganic Solid Phases

PbCa2Mg3Fe2(Si6Be2O22)(OH)2; joesmithite (Ca2Mg3Be2Fe2PbSi6O22[OH]2) Crystal Structure

General Information

  • Phase Label(s): Ca2Mg3Be2Fe2PbSi6O22[OH]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): joesmithite
  • Pearson Symbol: mP80
  • Space Group: 13
  • Phase Prototype: Ca2Mg3Be2Fe2PbSi6O22[OH]2
  • Measurement Detail(s): automatic diffractometer; 64 (determination of cell parameters), automatic diffractometer; Syntex P1 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 186 variables; F > 2σ(F), R = 0.056; wR = 0.044
  • Sample Detail(s): joesmithite sample from, electron microprobe analysis; (Pb0.98Ba0.02K0.01)1.01(Ca1.86Na0.16)2.02(Mg2.52Fe2+0.38Mn2+0.34Fe3+1.63Al0.10)4.97(Si6.22Be1.78)8.00O22.00([OH]1.81F0.19), single crystal (determination of cell parameters), single crystal, 0.10×0.14×0.14 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2Mg3Be2Fe2PbSi6O22[OH]2
  • Alphabetic Formula: Be2Ca2Fe2Mg3O22[OH]2PbSi6
  • Published Formula: PbCa2Mg3Fe2(Si6Be2O22)(OH)2; joesmithite
  • Refined Formula: Be1.69Ca1.90Fe2.45K0.07Mg2.55Na0.10O24Pb0.93Si6.31
  • Wyckoff Sequence: 13,g16f4e4
  • Z Formula Units: 2
  • Density: ρ = 3.87 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_1923602

  • 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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