{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Kogan S"],"funding":["NSF","UCLA Office of Advanced Research Computing's Research Technology Group","Bridges-2 at Pittsburgh Supercomputing Center"],"pagination":["e202501536"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12415313"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["31(50)"],"pubmed_abstract":["The influence of metal d orbitals on the high-pressure structures of CaO, SrO, and BaO are investigated with DFT calculations and chemical bonding analysis. CaO and SrO undergo the B1-B2 transition, from the rock salt structure to the caesium chloride structure, while BaO undergoes a sequence of transitions from B1-B8, the NiAs structure, and then B8 - dB2, a distorted form of B2. DFT calculations of bond strengths show that the B8 and dB2 structures are stabilized relative to B1 and B2 by metal-oxygen covalency through the metal d orbitals. In BaO covalency outweighs electrostatics because of the large 5d orbitals of Ba, so the unique B8 and dB2 structures form. This marks an important expansion of the importance of d orbitals in group II chemistry."],"journal":["Chemistry (Weinheim an der Bergstrasse, Germany)"],"pubmed_title":["5d Orbital Covalency Controls the High-Pressure Polymorphism of BaO."],"pmcid":["PMC12415313"],"funding_grant_id":["#2138307","CHE240146","#2137603","#2138259","#2138286","#2138296"],"pubmed_authors":["Alexandrova AN","Kogan S","Morgan HWT"],"additional_accession":[]},"is_claimable":false,"name":"5d Orbital Covalency Controls the High-Pressure Polymorphism of BaO.","description":"The influence of metal d orbitals on the high-pressure structures of CaO, SrO, and BaO are investigated with DFT calculations and chemical bonding analysis. CaO and SrO undergo the B1-B2 transition, from the rock salt structure to the caesium chloride structure, while BaO undergoes a sequence of transitions from B1-B8, the NiAs structure, and then B8 - dB2, a distorted form of B2. DFT calculations of bond strengths show that the B8 and dB2 structures are stabilized relative to B1 and B2 by metal-oxygen covalency through the metal d orbitals. In BaO covalency outweighs electrostatics because of the large 5d orbitals of Ba, so the unique B8 and dB2 structures form. This marks an important expansion of the importance of d orbitals in group II chemistry.","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Sep","modification":"2026-06-02T00:36:16.27Z","creation":"2026-05-24T03:07:14.203Z"},"accession":"S-EPMC12415313","cross_references":{"pubmed":["40583723"],"doi":["10.1002/chem.202501536"]}}