skip to main content


Title: Pb 2MnTeO 6 Double Perovskite: An Antipolar Anti-ferromagnet

Pb 2MnTeO 6, a new double perovskite, has been synthesized. Its crystal structure was determined by synchrotron X-ray and powder neutron diffraction.Pb 2MnTeO 6 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 ~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 6s 2 lone-pair electrons, together with a surprising off-centering of Mn 2+ (d 5) 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 T N ≈ 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 ~150 K implies possible anti-ferroelectric behavior; however, the absence of switching suggests that Pb 2MnTeO 6 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 Pbmore » 2MnTeO 6.« less
 [1] ;  [2] ;  [1] ;  [3] ;  [4] ;  [4] ;  [1] ;  [5] ;  [2] ;  [2] ;  [2] ;  [6] ;  [7] ;  [8] ;  [9] ;  [2] ;  [5] ;  [4] ;  [2] ;  [1]
  1. Rutgers Univ., Piscataway, NJ (United States). Dept. of Chemistry and Chemical Biology
  2. Czech Academy of Sciences, Prague (Czech Republic). Inst. of Physics
  3. Univ. of Antwerp, Antwerp (Belgium); Moscow State Univ., Moscow (Russian Federation). Chemistry Dept.
  4. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
  5. Cornell Univ., Ithaca, NY (United States). Dept. of Applied and Engineering Physics
  6. Charles Univ., Prague (Czech Republic). Dept. of Condensed Matter Physics
  7. Brookhaven National Lab. (BNL), Upton, NY (United States). Photon Sciences Directorate
  8. State Univ. of New York (SUNY), Plattsburgh, NY (United States). Dept. of Physics and Astronomy
  9. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Publication Date:
Report Number(s):
Journal ID: ISSN 0020-1669
Grant/Contract Number:
SC00112704; DMR-0966829; ARO-DOD-VV911NF-12-1-0172; N00014-12-1-1040; AC05-00OR22725; AC02-98CH10886; W911NF-10-1-0345
Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 55; Journal Issue: 9; Journal ID: ISSN 0020-1669
American Chemical Society (ACS)
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF); Russian Science Foundation; US Army Research Office (ARO); US Department of the Navy, Office of Naval Research (ONR)
Country of Publication:
United States
OSTI Identifier: