Abstract
The quaternary thulium nickel/lithium distannide, TmNi1−xLixSn2 (x = 0.035), crystallizes in the orthorhombic LuNiSn2 structure type. The asymmetric unit contains three Tm sites, six Sn sites, two Ni sites and one Ni/Li site [relative occupancies = 0.895 (8):0.185 (8)]. Site symmetries are .m. for all atoms. The 17-, 18- and 19-vertex distorted pseudo-Frank–Kasper polyhedra are typical for all Tm atoms. Four Sn atoms are enclosed in a 12-vertex deformed cubooctahedron, and another Sn atom is enclosed in a pentagonal prism with three added atoms. A tricapped trigonal prism is typical for a further Sn atom. The coordination number for all Ni atoms and Ni/Li statistical mixtures is 12 (fourcapped trigonal prism [Ni/LiTm5Sn5]). Tm atoms form the base of a prism and Ni/Li atoms are at the centres of the side faces of an [SnTm6Ni/Li3] prism. These isolated prisms are implemented into three-dimensional-nets built out of Sn atoms. Electronic structure calculations using TB-LMTO-ASA suggest that the Tm and Ni/Li atoms form positively charged n[TmNi/Li]m+ polycations which compensate the negative charge of 2n[Sn]m− polyanions. Analysis of the interatomic distances and electronic structure calculations indicate the dominance of a metallic type of bonding.
Highlights
The 17, 18- and 19-vertex distorted pseudoFrank–Kasper polyhedra are typical for all Tm atoms
Four Sn atoms are enclosed in a 12-vertex deformed cubooctahedron, and another Sn atom is enclosed in a pentagonal prism with three added atoms
A tricapped trigonal prism is typical for a further Sn atom
Summary
Ivano-Frankivsk National Medical University, Department of Chemistry, Galytska str. 2, 76018 Ivano-Frankivsk, Ukraine, bDepartment of Inorganic Chemistry, Ivan. The quaternary thulium nickel/lithium distannide, TmNi1 xLixSn2 (x = 0.035), crystallizes in the orthorhombic LuNiSn2 structure type. The 17-, 18- and 19-vertex distorted pseudoFrank–Kasper polyhedra are typical for all Tm atoms. A tricapped trigonal prism is typical for a further Sn atom. The coordination number for all Ni atoms and Ni/Li statistical mixtures is 12 (fourcapped trigonal prism [Ni/LiTm5Sn5]). Tm atoms form the base of a prism and Ni/Li atoms are at the centres of the side faces of an [SnTm6Ni/Li3]. Electronic structure calculations using TB-LMTO-ASA suggest that the Tm and. Ni/Li atoms form positively charged n[TmNi/Li]m+ polycations which compensate the negative charge of 2n[Sn]m polyanions. Analysis of the interatomic distances and electronic structure calculations indicate the dominance of a metallic type of bonding
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More From: Acta Crystallographica Section E Structure Reports Online
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