Abstract
The new terbium (lithium zinc) distannide, TbLi1–xZnxSn2 (x = 0.2) crystallizes in the orthorhombic CeNiSi2 structure type with space group Cmcm and Pearson symbol oS16. Of the four independent 4c atom positions (m2m site symmetry), three are fully occupied by individual atoms (two by Sn and one by Tb atoms) and the fourth is occupied by Li and Zn atoms with a statistical distribution. The Tb coordination polyhedron is a 21-vertex pseudo-Frank–Kasper polyhedron. One Sn atom is enclosed in a tricapped trigonal prism, the second Sn atom is in a cuboctahedron and the statistically distributed (Li,Zn) site is in a tetragonal antiprism with one added atom. Electronic structure calculations were used for the elucidation of reasons for and the ability of mutual substitution of lithium and transition metals. Positive charge density was observed around the rare earth atom and the Li and Zn atoms, the negative charge density in the proximity of the Sn atoms.
Highlights
0.2) crystallizes in the orthorhombic CeNiSi2 structure type with space group Cmcm and Pearson symbol oS16
Of the four independent 4c atom positions (m2m site symmetry), three are fully occupied by individual atoms and the fourth is occupied by Li and Zn atoms with a statistical distribution
One Sn atom is enclosed in a tricapped trigonal prism, the second Sn atom is in a cuboctahedron and the statistically distributed (Li,Zn) site is in a tetragonal antiprism with one added atom
Summary
Andrij Stetskiv,a Ivan Tarasiuk,b* Beata RozdzynskaKielbik,c Igor Oshchapovskyb and Volodymyr Pavlyukb,c a. Ivano-Frankivsk National Medical University, Department of Chemistry, Galytska str. 2, 76018 Ivano-Frankivsk, Ukraine, bDepartment of Inorganic Chemistry, Ivan. Franko Lviv National University, Kyryla and Mefodiya str. 6, 79005 Lviv, Ukraine, and cInstitute of Chemistry, Environment Protection and Biotechnology, Jan Dlugosz. 0.2) crystallizes in the orthorhombic CeNiSi2 structure type with space group Cmcm and Pearson symbol oS16. Of the four independent 4c atom positions (m2m site symmetry), three are fully occupied by individual atoms (two by Sn and one by Tb atoms) and the fourth is occupied by Li and Zn atoms with a statistical distribution. One Sn atom is enclosed in a tricapped trigonal prism, the second Sn atom is in a cuboctahedron and the statistically distributed (Li,Zn) site is in a tetragonal antiprism with one added atom. Positive charge density was observed around the rare earth atom and the Li and Zn atoms, the negative charge density in the proximity of the Sn atoms
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