期刊
INORGANIC CHEMISTRY
卷 55, 期 9, 页码 4320-4329出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.6b00054
关键词
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资金
- Division of Scientific User Facilities, Office of Basic Energy Sciences, U.S. Department of Energy (DOE) [DE-AC05-00OR22725]
- UT-Battelle, LLC.
- DOE BES [DE-AC02-98CH10886]
- Russian Science Foundation [14-13-00680]
- Army Research Office [W911NF-10-1-0345]
- Office of Naval Research [N00014-12-1-1040]
- Czech Science Foundation [15-08389S]
- EU
- program of Czech Research Infrastructures [LM2011025]
- [NSF-DMR-0966829]
- [ARO-DOD-VV911NF-12-1-0172]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1507252] Funding Source: National Science Foundation
Pb2MnTeO6, a new double perovskite, was synthesized. Its crystal structure was determined by synchrotron X-ray and powder neutron diffraction. Pb2MnTeO6 is monoclinic (I2/m) at room temperature with a regular arrangement of all the cations in their polyhedra. However, when the temperature is lowered to similar to 120 K it undergoes a phase transition from I2/m to C2/c structure. This transition is accompanied by a displacement of the Pb atoms from the center of their polyhedra due to the 6s2 lone-pair electrons, together with a surprising off-centering of Mn2+ (d5) magnetic cations. This strong first-order phase transition is also evidenced by specific heat, dielectric, Raman, and infrared spectroscopy measurements. The magnetic characterizations indicate an anti-ferromagnetic (AFM) order below TN approximate to 20 K; analysis of powder neutron diffraction data confirms the magnetic structure with propagation vector k = (0 1 0) and collinear AFM spins. The observed jump in dielectric permittivity near similar to 150 K implies possible anti-ferroelectric behavior; however, the absence of switching suggests that Pb2MnTeO6 can only be antipolar. First-principle calculations confirmed that the crystal and magnetic structures determined are locally stable and that anti-ferroelectric switching is unlikely to be observed in Pb2MnTeO6.
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