Inorganic Solid Phases

KCa₁₂(SiO₄)₄(SO₄)₂O₂F (KCa₁₂[SiO₄]₄[SO₄]₂O₂F) Crystal Structure

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General Information

Phase Label(s): KCa₁₂[SiO₄]₄[SO₄]₂O₂F
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): nabimusaite
Pearson Symbol: hR138
Space Group: 166
Phase Prototype: KCa₁₂[SiO₄]₄[SO₄]₂O₂F
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): sulfate, orthosilicate, fluoride, oxide
Interpretation Detail(s): complete structure determined, least-squares refinement; 57 variables; 547 reflections; I > 2σ(I), R = 0.0416
Sample Detail(s): nabimusaite sample from Israel, Palestinian Autonomy, West Bank, Judean Desert, Jabel Harmun, electron microprobe analysis; (K_0.62Ba_0.27Na_0.05Mg_0.03Sr_0.02)Ca_11.98(Si_3.56P_0.29Al_0.08Fe³⁺_0.02Ti⁴⁺_0.01)S_2.01O_26.36F_0.64, single crystal (determination of cell parameters), single crystal, 0.03×0.08×0.1 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: KCa₁₂[SiO₄]₄[SO₄]₂O₂F
Alphabetic Formula: Ca₁₂F[SO₄]₂K[SiO₄]₄O₂
Published Formula: KCa₁₂(SiO₄)₄(SO₄)₂O₂F
Refined Formula: Ba_0.27Ca₁₂FK_0.73O₂₆S₂Si₄
Wyckoff Sequence: 166,h⁵c⁷ba
Z Formula Units: 3
Density: ρ = 3.05 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_1238881

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 KCa12(SiO4)4(SO4)2O2F (KCa12[SiO4]4[SO4]2O2F) Crystal Structure sd_1238881 (Springer-Verlag GmbH, Heidelberg, © 2016)

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KCa12(SiO4)4(SO4)2O2F (KCa12[SiO4]4[SO4]2O2F) Crystal Structure

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General Information

Substance Summary

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Crystallographic Data

Cell Parameters

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Atom Coordinates

Standardized

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Published

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Displacement Parameters

Isotropic

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Anisotropic

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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

Cite this content

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KCa₁₂(SiO₄)₄(SO₄)₂O₂F (KCa₁₂[SiO₄]₄[SO₄]₂O₂F) Crystal Structure