Systematic prediction of new ferroelectrics in space groups P31 and P32

• Published in: Acta crystallographica. Section B, Structural science Vol. 59; no. 5; pp. 541 - 556
• Main Author: Abrahams, S. C.
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.10.2003; Blackwell
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Dielectric, piezoelectric, ferroelectric and antiferroelectric materials; Dielectrics, piezoelectrics, and ferroelectrics and their properties; Exact sciences and technology; Inorganic compounds; Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Design engineering; Inorganic compounds; Ferroelectricity; Ferroelectric materials; Material engineering; Prediction; Property structure relationship; Crystal structure
• ISSN: 0108-7681; 1600-5740
• DOI: 10.1107/S0108768103013284

Release 2002/2 of the Inorganic Crystal Structure Database (FIZ Karlsruhe, Germany, and Institute Laue–Langevin, Grenoble, France) contains 62 entries in space group P31 and ten entries in space group P32 for 49 different materials including eight families with two or more isostructural members. The structural criteria for ferroelectricity are satisfied for 16 new structure types at a confidence level that depends on the reliability of each determination. LaBGeO5, a mineral with stillwellite structure, was previously reported as ferroelectric and forms an additional family with seven other members or related structures that satisfy the criteria. Ten structures reported in space group P31 or P32 are dubious or incorrect, with atomic coordinates that satisfy supergroup symmetry. One material is probably pyroelectric but is unlikely to become ferroelectric, and three others are either incompletely solved or incom­pletely refined. Among the predicted new ferroelectrics are Cu2BaGeS4, Fe3(Fe,Si)O4(OH)5, Se4S5, K2HCr2AsO10, IV‐RbNO3, Rb2Sc(NO3)5, Na3ReO5, Nd14(GeO4)2(BO3)6O8, CsHgCl3, Ba2Cu2AlF11, KYF4, SrS2O6·4H2O, Cu3PbTeO6(OH)2, ReH(CO)4, Ni2(NH3)9Mo(CN)8·2H2O and the 6T polytype of Ca1.89Ta1.80Sm0.16Ti0.10O7, in addition to β‐LaBSiO5, PbBAsO5 and BaBAsO5 in the stillwellite family.