Inorganic Solid Phases

BaB₂S₄ (T = 153(2) K) Crystal Structure

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General Information

Phase Label(s): BaB₂S₄
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: mS28
Space Group: 9
Phase Prototype: BaB₂S₄
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 153(2) K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): sulfide
Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 26 variables; 1712 reflections; I > 2σ(I), R = 0.0265; wR = 0.0683
Sample Detail(s): sample prepared from BaS, B, S, single crystal (determination of cell parameters), single crystal, 0.04×0.06×0.21 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: BaB₂S₄
Alphabetic Formula: B₂BaS₄
Published Formula: BaB₂S₄
Refined Formula: B₂BaS₄
Wyckoff Sequence: 9,a⁷
Z Formula Units: 4
Density: ρ = 3.25 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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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_1708642

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 BaB2S4 (T = 153(2) K) Crystal Structure sd_1708642 (Springer-Verlag GmbH, Heidelberg, © 2016)

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