LEMOS, EMANUEL C.M.MORIYA, RENATA H.JESUS, LUCCAS C.T. deBORGES, ROGEROLIVEIRA, RENE R. deLIMA, NELSON B. deARANTES, JEVERSON T.MARCHI, JULIANA2026-02-272026-02-272025LEMOS, EMANUEL C.M.; MORIYA, RENATA H.; JESUS, LUCCAS C.T. de; BORGES, ROGER; OLIVEIRA, RENE R. de; LIMA, NELSON B. de; ARANTES, JEVERSON T.; MARCHI, JULIANA. Magnesium whitlockite structure: an ab initio approach supported by experimental characterization. <b>Ceramics International</b>, v. 51, n. 22, p. 36637-36643, 2025. DOI: <a href="https://dx.doi.org/10.1016/j.ceramint.2025.05.374">10.1016/j.ceramint.2025.05.374</a>. Disponível em: https://repositorio.ipen.br/handle/123456789/49376.0272-8842https://repositorio.ipen.br/handle/123456789/49376Magnesium whitlockite (Mg-WH), the second most abundant inorganic material in hard tissue, is a promising biomaterial and participates in cell signaling through piezoelectric modulation. However, its electric structure is not fully understood. This study investigated the structure and electronic structure of Mg-WH for the first time using ab initio methods. Additionally, Mg-WH was synthesized through the coprecipitation method and characterized by scanning electron microscopy (SEM-FEG), X-ray diffraction (XRD), and Fourier-transform infrared (FTIR) spectroscopy. The experimental results of XRD were compared with those obtained by computational simulation, and good agreement was shown. The Ca1 site of Mg-WH showed a higher distance between magnesium and other coordinated oxygens, making it more likely to accommodate atomic substitution in Mg-WH doping concerning elements with ionic radii bigger than Mg2+. Besides, the theoretical model confirmed the presence of a hydrogen bond due to the presence of the HPO42-group at the Ca4 site, which was further confirmed by the experimental FTIR spectrum. This hydrogen bond and Mg2+ in Mg-WH may play an essential role in physiological environments.36637-36643engopenAccessArtigo de periódico225110.1016/j.ceramint.2025.05.374https://orcid.org/0000-0002-6444-922492.680.20