2009/12/22 by Sung‐Jin Kim, Gordon J. Miller, Gordon J. Miller +2 · 1 citation
Chemistry · Materials Science · #Inorganic Chemistry and Materials #Iron-based superconductors research #Synthesis and characterization of novel inorganic/organometallic compounds
paper · doi:10.1002/zaac.200900417
openalex publication_date 2009/12/22 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Abstract The polar intermetallic phases A 2 AuBi ( A = Na ( I ), K ( II )), and K 2 AuSb ( III ) were obtained by direct reaction of the elements at elevated temperatures in niobium ampoules. The three isotypic compounds extend the prominent A 2 MPn ( M = transition metal; Pn = group 15) structure family. Single‐crystal X‐ray diffraction experiments show that these phases ( I / II / III ) crystallize in the orthorhombic space group Cmcm (No. 63), with a = 9.447(2) / 10.632(2) / 10.450(2) Å; b = 7.700(2) / 7.918(2) / 7.857(2) Å; c = 5.849(1) / 6.597(1) / 6.501(1) Å; V = 425.4(2) / 555.4(2) / 533.8(2) Å 3 , respectively, and Z = 4. The simple structures, which contain zigzag chains of linear two‐bonded gold atoms and acute angles (64 to 76°) at two‐bonded antimony or bismuth, can readily be rationalized with the Zintl‐Klemm concept. TB‐LMTO calculations show distinct band gaps at E F , and analyses of DOS and COHP curves show optimized Au– Pn bonding, appreciable Au–Au interactions across the chains, and covalent interactions between A and Pn atoms. The observed structural preference over an isoelectronic NaTl type structure, the cation influences, and site coloring were investigated with VASP and EHTB calculations.