Condensed [OPr4]10+ and Discrete [AsO 3]3-ψ1-Tetrahedra in Pr5O 4Cl[AsO3]2

Hamdi Yahia, Antoine Villesuzanne, Ute Ch Rodewald, Thomas Schleid, Rainer Pöttgen

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The oxide chloride arsenite Pr5O4Cl[AsO 3]2 was obtained as green crystals as a by-product of the synthesis of PrOTAs oxide arsenides (T = late transition metal), starting from Pr6O11, a transition metal oxide, arsenic, and an NaCl/KCl flux. Pr5O4Cl[AsO3]2 crystallizes with the monoclinic Nd5O4Cl[AsO3] 2-type structure, space group C2/m. The structure was refined from single-crystal diffractometer data: a = 12.4943(15), b = 5.6884(13) c = 9.0776(19) Å , β= 116.61(1)°, R(F) = 0.0264, wR(F2) = 0.0509, 542 F2 values, and 52 variables. It is built up from corrugated layers of edge-and corner-sharing [OPr4]10+ tetrahedra, which are connected via chloride anions. The space between the layers is filled by these Cl-and discrete arsenite anions [AsO3] 3- with lone pairs pointing towards each other. The network of condensed [OPr4]10+ tetrahedra is compared with the different arrays in the oxide pnictides α-PrOZnP, and in β -PrOZnP. Arsenic lone pair energy bands, main interactions, and the spatial distribution were identified precisely using density functional theory (DFT). Among the three crystallographically different sites for praseodymium, one was found non-magnetic in these calculations.

Original languageEnglish
Pages (from-to)549-555
Number of pages7
JournalZeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Volume65
Issue number5
Publication statusPublished - 2010
Externally publishedYes

Fingerprint

Oxides
Arsenic
Transition metals
Anions
Chlorides
Praseodymium
Diffractometers
Band structure
Spatial distribution
Density functional theory
Byproducts
Single crystals
Fluxes
Crystals
arsenite

Keywords

  • Crystal structures
  • Oxide chlorides
  • Oxoarsenites
  • Rare-earth compounds

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Condensed [OPr4]10+ and Discrete [AsO 3]3-ψ1-Tetrahedra in Pr5O 4Cl[AsO3]2. / Yahia, Hamdi; Villesuzanne, Antoine; Rodewald, Ute Ch; Schleid, Thomas; Pöttgen, Rainer.

In: Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, Vol. 65, No. 5, 2010, p. 549-555.

Research output: Contribution to journalArticle

Yahia, Hamdi ; Villesuzanne, Antoine ; Rodewald, Ute Ch ; Schleid, Thomas ; Pöttgen, Rainer. / Condensed [OPr4]10+ and Discrete [AsO 3]3-ψ1-Tetrahedra in Pr5O 4Cl[AsO3]2. In: Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 2010 ; Vol. 65, No. 5. pp. 549-555.
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abstract = "The oxide chloride arsenite Pr5O4Cl[AsO 3]2 was obtained as green crystals as a by-product of the synthesis of PrOTAs oxide arsenides (T = late transition metal), starting from Pr6O11, a transition metal oxide, arsenic, and an NaCl/KCl flux. Pr5O4Cl[AsO3]2 crystallizes with the monoclinic Nd5O4Cl[AsO3] 2-type structure, space group C2/m. The structure was refined from single-crystal diffractometer data: a = 12.4943(15), b = 5.6884(13) c = 9.0776(19) {\AA} , β= 116.61(1)°, R(F) = 0.0264, wR(F2) = 0.0509, 542 F2 values, and 52 variables. It is built up from corrugated layers of edge-and corner-sharing [OPr4]10+ tetrahedra, which are connected via chloride anions. The space between the layers is filled by these Cl-and discrete arsenite anions [AsO3] 3- with lone pairs pointing towards each other. The network of condensed [OPr4]10+ tetrahedra is compared with the different arrays in the oxide pnictides α-PrOZnP, and in β -PrOZnP. Arsenic lone pair energy bands, main interactions, and the spatial distribution were identified precisely using density functional theory (DFT). Among the three crystallographically different sites for praseodymium, one was found non-magnetic in these calculations.",
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AU - Villesuzanne, Antoine

AU - Rodewald, Ute Ch

AU - Schleid, Thomas

AU - Pöttgen, Rainer

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N2 - The oxide chloride arsenite Pr5O4Cl[AsO 3]2 was obtained as green crystals as a by-product of the synthesis of PrOTAs oxide arsenides (T = late transition metal), starting from Pr6O11, a transition metal oxide, arsenic, and an NaCl/KCl flux. Pr5O4Cl[AsO3]2 crystallizes with the monoclinic Nd5O4Cl[AsO3] 2-type structure, space group C2/m. The structure was refined from single-crystal diffractometer data: a = 12.4943(15), b = 5.6884(13) c = 9.0776(19) Å , β= 116.61(1)°, R(F) = 0.0264, wR(F2) = 0.0509, 542 F2 values, and 52 variables. It is built up from corrugated layers of edge-and corner-sharing [OPr4]10+ tetrahedra, which are connected via chloride anions. The space between the layers is filled by these Cl-and discrete arsenite anions [AsO3] 3- with lone pairs pointing towards each other. The network of condensed [OPr4]10+ tetrahedra is compared with the different arrays in the oxide pnictides α-PrOZnP, and in β -PrOZnP. Arsenic lone pair energy bands, main interactions, and the spatial distribution were identified precisely using density functional theory (DFT). Among the three crystallographically different sites for praseodymium, one was found non-magnetic in these calculations.

AB - The oxide chloride arsenite Pr5O4Cl[AsO 3]2 was obtained as green crystals as a by-product of the synthesis of PrOTAs oxide arsenides (T = late transition metal), starting from Pr6O11, a transition metal oxide, arsenic, and an NaCl/KCl flux. Pr5O4Cl[AsO3]2 crystallizes with the monoclinic Nd5O4Cl[AsO3] 2-type structure, space group C2/m. The structure was refined from single-crystal diffractometer data: a = 12.4943(15), b = 5.6884(13) c = 9.0776(19) Å , β= 116.61(1)°, R(F) = 0.0264, wR(F2) = 0.0509, 542 F2 values, and 52 variables. It is built up from corrugated layers of edge-and corner-sharing [OPr4]10+ tetrahedra, which are connected via chloride anions. The space between the layers is filled by these Cl-and discrete arsenite anions [AsO3] 3- with lone pairs pointing towards each other. The network of condensed [OPr4]10+ tetrahedra is compared with the different arrays in the oxide pnictides α-PrOZnP, and in β -PrOZnP. Arsenic lone pair energy bands, main interactions, and the spatial distribution were identified precisely using density functional theory (DFT). Among the three crystallographically different sites for praseodymium, one was found non-magnetic in these calculations.

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