{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Kam RL"],"funding":["Vehicle Technologies Office"],"pagination":["9111-9126"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10653090"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["35(21)"],"pubmed_abstract":["The Li<sub>2</sub>S-P<sub>2</sub>S<sub>5</sub> pseudo-binary system has been a valuable source of promising superionic conductors, with α-Li<sub>3</sub>PS<sub>4</sub>, β-Li<sub>3</sub>PS<sub>4</sub>, HT-Li<sub>7</sub>PS<sub>6</sub>, and Li<sub>7</sub>P<sub>3</sub>S<sub>11</sub> having excellent room-temperature Li-ion conductivity >0.1 mS/cm. The metastability of these phases at ambient temperature motivates a study to quantify their thermodynamic accessibility. Through calculating the electronic, configurational, and vibrational sources of free energy from first principles, a phase diagram of the crystalline Li<sub>2</sub>S-P<sub>2</sub>S<sub>5</sub> space is constructed. New ground-state orderings are proposed for α-Li<sub>3</sub>PS<sub>4</sub>, HT-Li<sub>7</sub>PS<sub>6</sub>, LT-Li<sub"],"journal":["Chemistry of materials : a publication of the American Chemical Society"],"pubmed_title":["Crystal Structures and Phase Stability of the Li<sub>2</sub>S-P<sub>2</sub>S<sub>5</sub> System from First Principles."],"pmcid":["PMC10653090"],"funding_grant_id":["DE-AC02-05CH11231"],"pubmed_authors":["Yang JH","Xie F","Barroso-Luque L","Kam RL","Jun K","Ceder G"],"additional_accession":[]},"is_claimable":false,"name":"Crystal Structures and Phase Stability of the Li<sub>2</sub>S-P<sub>2</sub>S<sub>5</sub> System from First Principles.","description":"The Li<sub>2</sub>S-P<sub>2</sub>S<sub>5</sub> pseudo-binary system has been a valuable source of promising superionic conductors, with α-Li<sub>3</sub>PS<sub>4</sub>, β-Li<sub>3</sub>PS<sub>4</sub>, HT-Li<sub>7</sub>PS<sub>6</sub>, and Li<sub>7</sub>P<sub>3</sub>S<sub>11</sub> having excellent room-temperature Li-ion conductivity >0.1 mS/cm. The metastability of these phases at ambient temperature motivates a study to quantify their thermodynamic accessibility. Through calculating the electronic, configurational, and vibrational sources of free energy from first principles, a phase diagram of the crystalline Li<sub>2</sub>S-P<sub>2</sub>S<sub>5</sub> space is constructed. New ground-state orderings are proposed for α-Li<sub>3</sub>PS<sub>4</sub>, HT-Li<sub>7</sub>PS<sub>6</sub>, LT-Li<sub","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Nov","modification":"2026-06-03T11:51:10.559Z","creation":"2026-05-29T03:06:17.283Z"},"accession":"S-EPMC10653090","cross_references":{"pubmed":["38027543"],"doi":["10.1021/acs.chemmater.3c01793"]}}