Table · dataset · 2026
Pressure-Induced Phase Transitions in Cr-Based Nitride Electrides
Listed in HKU DataHub and figshare and Loughborough Research Repository — shown once because both records carry DOI 10.1021/acs.inorgchem.6c01095.s002
Density functional theory calculations were used to investigate pressure-induced structural phase transitions in the nitride electrides Sr<sub>3</sub>CrN<sub>3</sub> and Ba<sub>3</sub>CrN<sub>3</sub> with nominally Cr<sup>4+</sup> (<i>d</i><sup>2</sup> configuration) cations.
Description
At ambient conditions, both compounds crystallize in the hexagonal <i>P</i>6<sub>3</sub>/<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 Sr<sub>3</sub>CrN<sub>3</sub>, the transition is accompanied by reduction of diamagnetic Cr<sup>4+</sup> (<i>S</i> = 0) to a low-spin Cr<sup>3+</sup> (<i>S</i> = 1/2) paramagnetic state. At higher pressures, Sr<sub>3</sub>CrN<sub>3</sub> becomes a zero-gap insulator and then a semimetal.
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By contrast, Ba<sub>3</sub>CrN<sub>3</sub> displays three-dimensional metallic and nonmagnetic character at the <i>P</i>6<sub>3</sub>/<i>m</i> → <i>Cmcm</i> transition. Our results demonstrate mechanical control over the electronic structure of inorganic electrides.
Links
Where it is published
- DOI doi.org/10.1021/acs.inorgchem.6c01095.s002 ↗
DOI / persistent id · from datahub hku hk
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from datahub hku hk
Topics
- From keywords
- Astronomy & Astrophysics · Biochemistry and cell biology · Biochemistry and cell biology · Biochemistry and cell biology · Chemistry · Chemistry · Chemistry · Computer Science & AI · Computer Science & AI · Earth & Environmental Science · Earth & Environmental Science · Earth & Environmental Science · Economics & Finance · Economics & Finance · Engineering · Engineering · Humanities · Humanities · Life Sciences · Life Sciences · Life Sciences · Materials Science · Materials Science · Materials Science · Mathematics & Statistics · Medicine & Health · Medicine & Health · Medicine & Health · Ocean & Atmospheric Science · Psychology & Behavioral Science · Social Science · Social Science
- Inferred from text
- Density functional theory 75%
Provenance · 3 source records, 38 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| HKU DataHub | oai:figshare.com:article/34008939 | 12 d ago | JSON v1 |
| figshare | oai:figshare.com:article/34008939 | 12 d ago | JSON v1 |
| Loughborough Research Repository | oai:figshare.com:article/34008939 | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| concepts[field].anzsrc:group:3101 | mapping · datahub hku hk | vocabulary-mapper@1.0.0 | keywords['Cell Biology'] |
| concepts[field].anzsrc:group:3101 | mapping · repository lboro ac uk | vocabulary-mapper@1.0.0 | keywords['Cell Biology'] |
| concepts[field].anzsrc:group:3101 | mapping · figshare com | vocabulary-mapper@1.0.0 | keywords['Cell Biology'] |
| concepts[field].local:field:astronomy | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:economics-finance | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:economics-finance | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:engineering | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:engineering | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:humanities | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:humanities | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:mathematics-statistics | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:ocean-atmospheric | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:psychology-behavioral | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[field].local:field:social-science | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:social-science | mapping · repository lboro ac uk | connector:repository_lboro_ac_uk@1.0.0 | |
| concepts[method].local:method:dft | enrichment · datahub hku hk | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · datahub hku hk | connector:datahub_hku_hk@1.0.0 | /metadata/dc/description |
| license | source · datahub hku hk | connector:datahub_hku_hk@1.0.0 | /metadata/dc/rights |
| publication_date | source · datahub hku hk | connector:datahub_hku_hk@1.0.0 | |
| title | source · datahub hku hk | connector:datahub_hku_hk@1.0.0 | /metadata/dc/title |