Inorganic Solid Phases

Ca₂Fe[B₉O₁₃(OH)₆]Cl·4H₂O (Ca₂Mg_0.33Fe_0.67B₉ClO₁₃[OH]₆[H₂O]₄) Crystal Structure

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General Information

Phase Label(s): Ca₂Mg_0.33Fe_0.67B₉ClO₁₃[OH]₆[H₂O]₄
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): penobsquisite
Pearson Symbol: mP72
Space Group: 4
Phase Prototype: Ca₂(Mg_0.33Fe_0.67)B₉ClO₁₃[OH]₆[H₂O]₄
Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Siemens P3 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): hydroxide, borate, chloride, hydrate
Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 2633 reflections; F > 4σ(F), R = 0.022; wR = 0.020
Sample Detail(s): penobsquisite sample from Canada, New Brunswick, Kings County, Sussex, Penobsquis, Saskatchewan mine, electron microprobe analysis; Ca_1.99(Fe_0.67Mg_0.29Mn_0.02)Cl_1.05[B₉O_12.95[OH]_5.99][H₂O]_4.01, single crystal (determination of cell parameters), single crystal, 0.22 mm diameter (determination of structural parameters)

Substance Summary

Standard Formula: Ca₂Mg_0.33Fe_0.67B₉ClO₁₃[OH]₆[H₂O]₄
Alphabetic Formula: B₉Ca₂ClFe_0.67[H₂O]₄Mg_0.33O₁₃[OH]₆
Published Formula: Ca₂Fe[B₉O₁₃(OH)₆]Cl·4H₂O
Refined Formula: B₉Ca₂ClFe_0.67H₁₄Mg_0.33O₂₃
Wyckoff Sequence: 4,a³⁶
Z Formula Units: 2
Density: ρ = 2.26 Mg·m⁻³

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Crystallographic Data

Cell Parameters

	Published Data	Standardized Data
	Published Data	Unit Cell	Niggli-Reduced Cell
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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.
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Published

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation
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Displacement Parameters

Isotropic

Site	Published U [nm²]	Type	Computed B_eq [nm²]
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Powder Pattern

published defraction line d [Å]	computed diffraction line for Cu Kα d [nm]	intensity I [1]	h [1]	k [1]	l [1]	Radiation	Remark
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Experimental Details

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Reference

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3D Interactive Structure

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About this content

Database name

PAULING FILE Multinaries Edition – 2012

Dataset ID

sd_1014110

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.

Project Coordinator: Shuichi Iwata

Section-Editor: Karin Cenzual (Crystal Structures)

Cite this content

Pierre Villars (Chief Editor), PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials Ca2Fe[B9O13(OH)6]Cl·4H2O (Ca2Mg0.33Fe0.67B9ClO13[OH]6[H2O]4) Crystal Structure sd_1014110 (Springer-Verlag GmbH, Heidelberg, © 2016)

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