Synthesis, Crystal Structure, and Optical Properties of Layered Perovskite Scandium Oxychlorides: SrScOCl, SrScOCl, and BaScOCl.

Title Synthesis, Crystal Structure, and Optical Properties of Layered Perovskite Scandium Oxychlorides: SrScOCl, SrScOCl, and BaScOCl.
Authors Y. Su; Y. Tsujimoto; K. Fujii; M. Tatsuta; K. Oka; M. Yashima; H. Ogino; K. Yamaura
Journal Inorg Chem
DOI 10.1021/acs.inorgchem.8b00573
Abstract

We report the successful synthesis of three new Ruddlesden-Popper-type scandium oxychloride perovskites, SrScOCl, SrScOCl, and BaScOCl, by conventional solid-state reaction. Small single crystals of SrScOCl were obtained by a self-flux method, and the crystal structure was determined to belong to the tetragonal P4/ nmm space group ( a = 4.08066(14) Å, c = 14.1115(8) Å) by X-ray diffraction analysis. The scandium center forms a ScOCl octahedron with ordered apical oxygen and chlorine anions. The scandium cation, however, is shifted from the position of the octahedral center toward the apical oxygen anion, such that the coordination geometry of the Sc cation can be effectively viewed as an ScO pyramid. These structural features in the oxychloride are different from those of octahedral ScOF coordinated with a partial O/F anion order at the apical sites in the oxyfluoride SrScOF. Rietveld refinements of the neutron powder diffraction data of SrScOCl ( I4/ mmm: a = 4.107982(5) Å, c = 23.58454(7) Å) and BaScOCl ( I4/ mmm: a = 4.206920(5) Å, c = 24.54386(6) Å) reveal the presence of pseudo ScO pyramids with the Cl anion being distant from the scandium cation, which is similar to the Sc-centered coordination geometry in SrScOCl with the exception that the ScO pyramids form double layers by sharing the apical oxygen. Density functional calculations on SrScOCl indicate the strong covalency of the Sc-O bonds but almost nonbonding interaction between Sc and Cl ions.

Citation Y. Su; Y. Tsujimoto; K. Fujii; M. Tatsuta; K. Oka; M. Yashima; H. Ogino; K. Yamaura.Synthesis, Crystal Structure, and Optical Properties of Layered Perovskite Scandium Oxychlorides: SrScOCl, SrScOCl, and BaScOCl.. Inorg Chem. 2018;57(9):56155623. doi:10.1021/acs.inorgchem.8b00573

Related Elements

Scandium

21 Sc 44.955912000 Scandium

See more Scandium products. Scandium (atomic symbol: Sc, atomic number: 21) is a Block D, Group 3, Period 4 element with an atomic weight of 44.955912. The number of electrons in each of Scandium's shells is [2, 8, 9, 2] and its electron configuration is [Ar] 3d1 4s2. Scandium Bohr Model The scandium atom has a radius of 162 pm and a Van der Waals radius of 216 pm.Scandium was predicted by Dmitri Mendeleev in 1871 and actually discovered and isolated by Lars Nilson in 1879. One of the transition metals, scandium has a silvery-white appearance in its elemental form which oxidizes to yellow or pinkish upon contact with air. Elemental ScandiumIt is occasionally included in the classification of the rare earth elements. Scandium is found in concentrated amounts in the minerals euxenite, gadolinite and thortveitite however, due to the difficulties in the preparation of metallic scandium, global trade of the pure metal is very limited. The origin of the name scandium comes from the Latin word 'scandia' meaning Scandinavia.

Chlorine

17 Cl 35.453000000 Chlorine

Chlorine is a Block P, Group 17, Period 3 element. Its electron configuration is [Ne]3s23p5. The chlorine atom has a covalent radius of 102±4 pm and its Van der Waals radius is 175 pm. Chlorine ModelIn its elemental form, chlorine is a yellow-green gas. Chlorine is the second lightest halogen after fluorine. It has the third highest electronegativity and the highest electron affinity of all elements, making it a strong oxidizing agent. It is rarely found by itself in nature. Chlorine was discovered and first isolated by Carl Wilhelm Scheele in 1774. It was first recognized as an element by Humphry Davy in 1808.

Related Forms & Applications

Chlorides
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