Abstract
Thiophosphate compounds have been studied extensively in the past for their rich structural variations and for a large variety of interesting properties. Here, we report 11 new phases with the composition ALnP2S6 (A = Na, K, Rb, Cs; Ln = lanthanide). These new thiophosphates crystallize in four different structure types, with the space groups Fdd2, P1̅, P21, and P21/c, respectively. All phases are insulating and the calculated band gaps range between 3 eV and 3.5 eV. Magnetic measurements on the compounds with open f-shells show paramagnetic behavior and magnetic moments that match the expected free ion values of the respective lanthanide cations. We present a structural stability phase diagram for the ALnP2S6 family of compounds, which reveals a clear relationship between ionic radii and the preferred crystal structure, as well as stability regions to form ALnP2S6-type phases.
Original language | English (US) |
---|---|
Pages (from-to) | 1121-1131 |
Number of pages | 11 |
Journal | Inorganic Chemistry |
Volume | 56 |
Issue number | 3 |
DOIs | |
State | Published - Feb 6 2017 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Inorganic Chemistry
- Physical and Theoretical Chemistry