Inorganic Solid Phases

(Na_0.640Ca_0.090K_0.006☐_0.264)(Al_0.415Fe²⁺_0.084Mn²⁺_0.034Mg_0.005Ti⁴⁺_0.003Li_0.458)₃Al₆(BO₃)₃Si₆O₁₈{(OH)_0.750[F_0.179(O,OH)_0.071]}₄ (Na_0.70Li_1.22Ca_0.08Fe_0.45Al_7.34Si₆[BO₃]₃O₁₈[OH]_3.33F_0.67) Crystal Structure

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General Information

Phase Label(s): Na_0.70Li_1.22Ca_0.08Fe_0.45Al_7.34Si₆[BO₃]₃O₁₈[OH]_3.33F_0.67
Structure Class(es): tourmaline family
Classification by Properties: –
Mineral Name(s): elbaite
Pearson Symbol: hR150
Space Group: 160
Phase Prototype: NaMg₃Al₆Si₆[BO₃]₃O₁₈([OH]_0.75F_0.25)₄
Measurement Detail(s): automatic diffractometer; 16 (determination of cell parameters), automatic diffractometer; Rigaku AFC7S (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): orthoborate, hydroxide, silicate, fluoride
Interpretation Detail(s): complete structure determined; refinement techniques compared, least-squares refinement; 88 variables, R = 0.0245; wR = 0.0292
Sample Detail(s): elbaite sample from Afghanistan, Laghman Province, electron microprobe analysis; (Na_0.640Ca_0.090K_0.006_0.264)(Al_0.415Fe²⁺_0.084Mn²⁺_0.034Mg_0.005Ti⁴⁺_0.003Li_0.458)₃Al₆[BO₃]₃Si₆O₁₈([OH]_0.750[F_0.179[O,OH]_0.071])₄, single crystal (determination of cell and structural parameters)

Substance Summary

Standard Formula: Na_0.646Li_1.374Ca_0.09Fe_0.363Al_7.26Si₆[BO₃]₃O₁₈[OH]₃F_0.714
Alphabetic Formula: Al_7.26[BO₃]₃Ca_0.09F_0.714Fe_0.363Li_1.374Na_0.646O₁₈[OH]₃Si₆
Published Formula: (Na_0.640Ca_0.090K_0.006☐_0.264)(Al_0.415Fe²⁺_0.084Mn²⁺_0.034Mg_0.005Ti⁴⁺_0.003Li_0.458)₃Al₆(BO₃)₃Si₆O₁₈{(OH)_0.750[F_0.179(O,OH)_0.071]}₄
Refined Formula: Al_7.26B₃Ca_0.09F_0.71Fe_0.36H₃Li_1.38Na_0.65O₃₀Si₆
Wyckoff Sequence: 160,c⁵b⁶a²
Z Formula Units: 3
Density: ρ = 3.02 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_1819085

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 (Na0.640Ca0.090K0.006☐0.264)(Al0.415Fe2+0.084Mn2+0.034Mg0.005Ti4+0.003Li0.458)3Al6(BO3)3Si6O18{(OH)0.750[F0.179(O,OH)0.071]}4 (Na0.70Li1.22Ca0.08Fe0.45Al7.34Si6[BO3]3O18[OH]3.33F0.67) Crystal Structure sd_1819085 (Springer-Verlag GmbH, Heidelberg, © 2016)

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