Abstract
Abstract Black single crystals of the new compounds Ba8Si2US14 and Ba8SiFeUS14 have been obtained by high-temperature solid-state methods at 1223 K. These isostructural compounds crystallize in a new structure type in space group C2h3 - C2/m of the monoclinic system. The salt-like structure comprises isolated US6 octahedra and MS4 tetrahedra separated by Ba cations. The US6 octahedra form pseudo-layers that are separated by two other pseudo-layers formed by isolated MS4 tetrahedra. These compounds do not show any short S-S interactions. Ba8Si2US14 charge balances with 8 Ba2+, 2 Si4+, 1 U4+, and 14 S2-; Ba8SiFeUS14 can be charge balanced with 8 Ba2+, 1 Si4+, 1 Fe3+, 1 U5+, and 14 S2-. DFT calculations using the HSE functional indicate that the compounds are semiconductors. The calculated band gaps are 1.2 eV and 1.8 eV for Ba8Si2US14 and Ba8SiFeUS14, respectively.
Original language | English (US) |
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Article number | 5164 |
Pages (from-to) | 120-124 |
Number of pages | 5 |
Journal | Solid State Sciences |
Volume | 48 |
DOIs | |
State | Published - Aug 11 2015 |
Keywords
- DFT calculation
- Oxidation state
- Single-crystal X-ray structure
- Uranium silicon sulfides
ASJC Scopus subject areas
- Chemistry(all)
- Materials Science(all)
- Condensed Matter Physics