Systematic prediction of new ferroelectrics in space group P3

Abstract

The current release of the Inorganic Crystal Structure Database contains a total of 57 entries under space group P3 that correspond to 50 different materials. There are 21 structures reported with this space group that satisfy the criteria for ferroelectricity, at a confidence level that depends on the reliability of the underlying structural determination. One ferroelectric discovered earlier is also listed. In addition, the database contains 19 entries that probably should be assigned to a centrosymmetric space group, seven that are polar but probably not ferroelectric and two that are without atomic coordinates. Seven entries are either duplicates or present additional structural studies of the same material. Structures in space group P3 identified as potentially new ferroelectrics include LiAsCu0.93, Na2UF6, BiTeI, BaGe4O9, α-UMo2O8, Cu2SiS3, Co(IO3)2, Sr7Al12O25, KSn2F5, YbIn2S4, Na5CrF2(PO4)2, Sn(ClO2)2(ClO4)6, Eu3BWO9, Li(H2O)4B(OH)4·2H2O, Mn3V1/2(SiO4)O(OH)2, Ca6(Si2O7)(OH)6, Na6.9(2)[Al5.6(1)Si6.4(1)O24](S2O3)1.0(1)·2H2O, BaCa2In6O12, Ni(H2O)6[Sb(OH)6]2, Sr4Cr3O9 and Cu5O2(VO4)2·CuCl2.