Inorganic Solid Phases

Ca(Ni,Fe)₂(AsO₄)₂(H₂O,OH)₂ or (Ca_0.83Bi_0.18Pb_0.02)(Ni_0.86Fe_0.81Co_0.26Zn_0.04)[(AsO₄)_1.98(PO₄)_0.02][(OH)_1.01(H₂O)_0.98] (Ca_0.8Fe_0.8Co_0.3Ni_0.9Bi_0.2[AsO₄]₂[OH][H₂O]) Crystal Structure

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General Information

Phase Label(s): Ca_0.8Fe_0.8Co_0.3Ni_0.9Bi_0.2[AsO₄]₂[OH][H₂O]
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): nickellotharmeyerite
Pearson Symbol: mS30
Space Group: 12
Phase Prototype: NaCu₂[SO₄]₂[OH][H₂O]
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): arsenate, hydroxide, hydrate
Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 48 variables; F > 4σ(F), R = 0.042; wR = 0.100
Sample Detail(s): nickellotharmeyerite sample from Germany, Saxony, Schneeberg, Pucher Richtschacht, electron microprobe analysis, energy-dispersive X-ray analysis; (Ca_0.83Bi_0.18Pb_0.02)(Ni_0.86Fe_0.81Co_0.26Zn_0.04)([AsO₄]_1.98[PO₄]_0.02)([OH]_1.01[H₂O]_0.98), single crystal (determination of cell parameters), single crystal, 0.040×0.040×0.100 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: Ca_0.8Fe_0.8Co_0.3Ni_0.9Bi_0.2[AsO₄]₂[OH][H₂O]
Alphabetic Formula: [AsO₄]₂Bi_0.2Ca_0.8Co_0.3Fe_0.8[H₂O]Ni_0.9[OH]
Published Formula: Ca(Ni,Fe)₂(AsO₄)₂(H₂O,OH)₂ or (Ca_0.83Bi_0.18Pb_0.02)(Ni_0.86Fe_0.81Co_0.26Zn_0.04)[(AsO₄)_1.98(PO₄)_0.02][(OH)_1.01(H₂O)_0.98]
Refined Formula: As₂Bi_0.03Ca_0.97Co_0.20Fe_0.70H₃Ni_1.10O₁₀
Wyckoff Sequence: 12,ji⁴fa
Z Formula Units: 2
Density: ρ = 4.43 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_1624999

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 Ca(Ni,Fe)2(AsO4)2(H2O,OH)2 or (Ca0.83Bi0.18Pb0.02)(Ni0.86Fe0.81Co0.26Zn0.04)[(AsO4)1.98(PO4)0.02][(OH)1.01(H2O)0.98] (Ca0.8Fe0.8Co0.3Ni0.9Bi0.2[AsO4]2[OH][H2O]) Crystal Structure sd_1624999 (Springer-Verlag GmbH, Heidelberg, © 2016)

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