Characterization of the charge transfer luminescence of the [WO6]6− octahedron in Ca3WO6 and the [WO5]4− square pyramid in Ca3WO5Cl2

• Published in: Physical chemistry chemical physics : PCCP Vol. 24; no. 39; pp. 24203 - 24211
• Main Authors: Kitagawa, Yuuki, Takemura, Shota, Hirai, Daigorou, Hiroi, Zenji, Ueda, Jumpei, Tanabe, Setsuhisa
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 01.01.2022
• Subjects: Absorption; Charge transfer; Crystals; Electron states; Interatomic distance; Luminescence; Optimization; Pyramids; Single crystals

Charge transfer (CT) luminescence of different types of polyhedra, [WO5]4− in Ca3WO5Cl2 and [WO6]6− in Ca3WO6, is characterized by spectroscopic experiments and ab initio calculations. According to the geometry optimization, W6+ ions form five-fold [WO5]4− square pyramids in Ca3WO5Cl2 because of a l...