The crystal and electronic structure of RE23Co6.7In20.3 (RE = Gd–Tm, Lu): A new structure type based on intergrowth of AlB2- and CsCl-type related slabs

• DOI: 10.1016/j.jallcom.2023.173241
• Publication Date: 2023-12-19T16:57:08Z
• Authors: Yuriy Tyvanchuk; Volodymyr Babizhe...; Stanisław Baran; Andrzej Szytuła; Volodymyr Smetana; Sangjoon Lee; Anton O. Oliynyk; Anja-Verena Mudring
• Keywords: Structure type; Powder Diffraction

New ternary rare-earth indides RE23Co6.7In20.3 (RE = Gd–Tm, Lu) have been synthesized by arc-melting the elements under argon and subsequent annealing at 870 K for 1200 h. Single-crystal X-ray diffraction revealed Er23Co6.7In20.3 to crystallize in a new structure type oP100, space group Pbam Wyckoff sequence h11g13da with 23.203(5), b 28.399(5), c 3.5306(6) Å. The crystal structures of Tb, Ho, Er Tm) were determined from single powder data further investigated DFT methods. compounds belong large family intergrowth AlB2- CsCl-type related slabs. In structure, four types fragments REIn RET CsCl-type, as well RET2 REIn2 type, are present simultaneously. A simple Python tool was developed determine coordination number each crystallographic site various methods tested on complex RE23Co6.7In20.3.