2026-10-14T08:38:26Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34008939 2026-09-28T05:14:30Z category_1 category_915 category_7 category_12 category_14 category_873 category_734 portal_63 item_type_3 month_year_09_2026

Pressure-Induced Phase Transitions in Cr-Based Nitride Electrides Jacob A. Lafferty (25119588) Dawson M. Smith (25119591) Danna E. Freedman (1261800) Danilo Puggioni (1862914) James M. Rondinelli (1322574) Biophysics Physical Sciences not elsewhere classified Medicine Cell Biology Molecular Biology Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified induced phase transitions e −→ sr2cr3iiin3 state redox reaction 4 +</ sup 3 +</ sup 3 </ sub nitride electrides sr 2 </ sup paramagnetic state inorganic electrides p </ cmcm </ >< sup nonmagnetic character higher pressures gap insulator displays three dimensional metallic compounds crystallize ambient conditions 10 gpa Density functional theory calculations were used to investigate pressure-induced structural phase transitions in the nitride electrides Sr₃CrN₃ and Ba₃CrN₃ with nominally Cr⁴⁺ (<i>d</i>² configuration) cations. At ambient conditions, both compounds crystallize in the hexagonal <i>P</i>6₃/<i>m</i> structure and undergo a transition to the orthorhombic <i>Cmcm</i> phase near 9 GPa (Sr) and 10 GPa (Ba). This transition is driven by the collapse of the one-dimensional electride channel upon mechanical activation, inducing the solid-state redox reaction: Sr2Cr3IVN3:e−→Sr2Cr3IIIN3. In Sr₃CrN₃, the transition is accompanied by reduction of diamagnetic Cr⁴⁺ (<i>S</i> = 0) to a low-spin Cr³⁺ (<i>S</i> = 1/2) paramagnetic state. At higher pressures, Sr₃CrN₃ becomes a zero-gap insulator and then a semimetal. By contrast, Ba₃CrN₃ displays three-dimensional metallic and nonmagnetic character at the <i>P</i>6₃/<i>m</i> → <i>Cmcm</i> transition. Our results demonstrate mechanical control over the electronic structure of inorganic electrides. 2026-09-28T00:00:00Z Dataset Dataset 10.1021/acs.inorgchem.6c01095.s002 https://figshare.com/articles/dataset/Pressure-Induced_Phase_Transitions_in_Cr-Based_Nitride_Electrides/34008939 CC BY-NC 4.0