Inorganic Solid Phases

KHCO₃ (HK[CO₃] rt, T = 200 K) Crystal Structure

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General Information

Phase Label(s): HK[CO₃] rt
Structure Class(es): –
Classification by Properties: birefringent, ferroelastic FEL, ferroelectric FE, nonmetal
Mineral Name(s): kalicinite
Pearson Symbol: mP20
Space Group: 14
Phase Prototype: HK[CO₃]
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Saclay, Laboratoire Léon Brillouin LLB, ORPHEE reactor, 5C2 (determination of structural parameters), neutrons; λ = 0.08305 nm (determination of cell and structural parameters), T = 200 K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): carbonate
Interpretation Detail(s): complete structure determined, least-squares refinement on F; 56 variables; 1044 reflections; I > 3σ(I), R = 0.032; wR = 0.032
Sample Detail(s): sample prepared from KHCO₃, single crystal (determination of cell parameters), single crystal, 3×3×3 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: HK[CO₃]
Alphabetic Formula: [CO₃]HK
Published Formula: KHCO₃
Refined Formula: CHKO₃
Wyckoff Sequence: 14,e⁵
Z Formula Units: 4
Density: ρ = 2.21 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_1522706

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 KHCO3 (HK[CO3] rt, T = 200 K) Crystal Structure sd_1522706 (Springer-Verlag GmbH, Heidelberg, © 2016)

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