Inorganic Solid Phases

(Na_0.9Ca_0.1)(Fe²⁺_1.8Al_0.5Mn²⁺_0.3Fe³⁺_0.3)(Al_4.8Fe³⁺_0.7Fe²⁺_0.4Ti⁴⁺_0.1)(Si_5.9Al_0.1)O₁₈(BO₃)₃(OH)₃[O_0.5F_0.3(OH)_0.2] (Na_0.9Ca_0.1Mn_0.3Fe_3.3Al_5.3Si₆[BO₃]₃O_18.5[OH]_3.2F_0.3) Crystal Structure

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General Information

Phase Label(s): Na_0.9Ca_0.1Mn_0.3Fe_3.3Al_5.3Si₆[BO₃]₃O_18.5[OH]_3.2F_0.3
Structure Class(es): tourmaline family
Classification by Properties: –
Mineral Name(s): schorl
Pearson Symbol: hR150
Space Group: 160
Phase Prototype: NaMg₃Al₆Si₆[BO₃]₃O₁₈([OH]_0.75F_0.25)₄
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (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): orthoborate, hydroxide, silicate, fluoride
Interpretation Detail(s): positions of non-H and part of H atoms determined; absolute structure determined, least-squares refinement; 96 variables; 2055 reflections; F > 4σ(F), R = 0.0163; wR = 0.0406
Sample Detail(s): tourmaline group sample from Austria, Lower Austria, Blocherleitengraben, single crystal (determination of cell parameters), single crystal, 0.08×0.10×0.12 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: Na_0.9Ca_0.1Mn_0.3Fe_3.3Al_5.3Si₆[BO₃]₃O_18.5[OH]_3.2F_0.3
Alphabetic Formula: Al_5.3[BO₃]₃Ca_0.1F_0.3Fe_3.3Mn_0.3Na_0.9O_18.5[OH]_3.2Si₆
Published Formula: (Na_0.9Ca_0.1)(Fe²⁺_1.8Al_0.5Mn²⁺_0.3Fe³⁺_0.3)(Al_4.8Fe³⁺_0.7Fe²⁺_0.4Ti⁴⁺_0.1)(Si_5.9Al_0.1)O₁₈(BO₃)₃(OH)₃[O_0.5F_0.3(OH)_0.2]
Refined Formula: Al_5.45B₃Ca_0.06F_0.30Fe_3.55H_3.20Na_0.94O_30.70Si₆
Wyckoff Sequence: 160,c⁵b⁶a²
Z Formula Units: 3
Density: ρ = 3.30 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_1229267

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 (Na0.9Ca0.1)(Fe2+1.8Al0.5Mn2+0.3Fe3+0.3)(Al4.8Fe3+0.7Fe2+0.4Ti4+0.1)(Si5.9Al0.1)O18(BO3)3(OH)3[O0.5F0.3(OH)0.2] (Na0.9Ca0.1Mn0.3Fe3.3Al5.3Si6[BO3]3O18.5[OH]3.2F0.3) Crystal Structure sd_1229267 (Springer-Verlag GmbH, Heidelberg, © 2016)

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