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Structural Transformation in LnHS (Ln = La, Nd, Gd, and Er) with Coordination Change between an S-Centered Octahedron and a Trigonal Prism.
Ubukata, Hiroki; Kato, Daichi; Kitade, Shougo; Broux, Thibault; Tassel, Cédric; Schnieders, David; Dronskowski, Richard; Kageyama, Hiroshi.
Afiliação
  • Ubukata H; Department of Energy and Hydrocarbon Chemistry, Graduate school of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan.
  • Kato D; Department of Energy and Hydrocarbon Chemistry, Graduate school of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan.
  • Kitade S; Department of Energy and Hydrocarbon Chemistry, Graduate school of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan.
  • Broux T; Department of Energy and Hydrocarbon Chemistry, Graduate school of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan.
  • Tassel C; Department of Energy and Hydrocarbon Chemistry, Graduate school of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan.
  • Schnieders D; Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, D-52056 Aachen, Germany.
  • Dronskowski R; Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, D-52056 Aachen, Germany.
  • Kageyama H; Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic, 7098 Liuxian Boulevard, Nanshan District, Shenzhen 518055, China.
Inorg Chem ; 62(17): 6696-6703, 2023 May 01.
Article em En | MEDLINE | ID: mdl-37079628
Lanthanide hydride chalcogenides LnHSe and LnHTe (Ln = lanthanides) crystallize in two polymorphs, 2H and 1H structures (ZrBeSi-type and filled-WC-type structures, respectively), but the chemical origin of the structural selection is unknown. Here, we have expanded the LnHCh (Ch = O, Se, and Te) family to include LnHS (Ln = La, Nd, Gd, and Er) using high-pressure synthesis. LnHS adopts the 2H structure for large Ln (La, Nd, and Gd) and the 1H structure for small Er. We compared the two polymorphs using anion-centered polyhedra and found that in the compounds with large ionicity, the 2H structure with ChLn6 octahedra is stabilized over the 1H structure with ChLn6 trigonal prisms due to relatively small electrostatic repulsion, supported by analysis of Madelung energy, crystal orbital Hamilton population (COHP), and density of energy (DOE).

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article