Inorganic Solid Phases

Ca₃Fe_6.72Pt_2.28As₆ Crystal Structure

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General Information

Phase Label(s): Ca₃Fe_6.72Pt_2.28As₆
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: oP72
Space Group: 62
Phase Prototype: Ca₃(Fe_0.87Pd_0.13)₈PdAs₆
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): arsenide
Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 115 variables; 1758 reflections; I > 2σ(I), R = 0.0507; wR = 0.1027
Sample Detail(s): sample prepared from As, Ca, Fe, Pt, amounts of binary arsenides (~ 10 wt.%), single crystal (determination of cell parameters), single crystal, 0.015×0.015×0.09 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: Ca₃Fe_6.72Pt_2.28As₆
Alphabetic Formula: As₆Ca₃Fe_6.72Pt_2.28
Published Formula: Ca₃Fe_6.72Pt_2.28As₆
Refined Formula: As₆Ca₃Fe_6.72Pt_2.28
Wyckoff Sequence: 62,c¹⁸
Z Formula Units: 4
Density: ρ = 7.86 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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Anisotropic

Site	U₁₁ [nm²]	U₂₂ [nm²]	U₃₃ [nm²]	U₁₂ [nm²]	U₁₃ [nm²]	U₂₃ [nm²]
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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_1640943

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 Ca3Fe6.72Pt2.28As6 Crystal Structure sd_1640943 (Springer-Verlag GmbH, Heidelberg, © 2016)

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