TY - JOUR
T1 - Ab initio structure determination of Mg 10 Ir 19B 16
AU - Xu, Qiang
AU - Klimczuk, T.
AU - Gortenmulder, Ton
AU - Jansen, Jacob
AU - McGuire, M. A.
AU - Cava, R. J.
AU - Zandbergen, Henny W.
PY - 2009/6/23
Y1 - 2009/6/23
N2 - The ab initio structure determination of a novel unconventional noncentro-symmetric superconductor Mg 10Ir 19B 16 (T c) 5 K) has been performed using a method that involves a combination of experimental data and calculations. Electron diffraction, X-ray powder diffraction, phase estimation routines, quantum mechanical calculations, high-resolution electron microscopy, and structural chemistry arguments are used. With the strengths of different methods used to eliminate the ambiguities encountered in others, the complete structure, including a very light B atom, has been determined with a high accuracy from impure polycrystalline powder samples, which suggests that the type of analysis described may be used to successfully address other similar intractable problems. The solved structure of Mg 10Ir 19B 16 shows a complex nature that irregular coordination environments preclude a conversional description of compact packing of coordination polyhedra; however, it can be easier understood as ordered in an onion-skin-like series of nested polyhedra.
AB - The ab initio structure determination of a novel unconventional noncentro-symmetric superconductor Mg 10Ir 19B 16 (T c) 5 K) has been performed using a method that involves a combination of experimental data and calculations. Electron diffraction, X-ray powder diffraction, phase estimation routines, quantum mechanical calculations, high-resolution electron microscopy, and structural chemistry arguments are used. With the strengths of different methods used to eliminate the ambiguities encountered in others, the complete structure, including a very light B atom, has been determined with a high accuracy from impure polycrystalline powder samples, which suggests that the type of analysis described may be used to successfully address other similar intractable problems. The solved structure of Mg 10Ir 19B 16 shows a complex nature that irregular coordination environments preclude a conversional description of compact packing of coordination polyhedra; however, it can be easier understood as ordered in an onion-skin-like series of nested polyhedra.
UR - http://www.scopus.com/inward/record.url?scp=67649243525&partnerID=8YFLogxK
U2 - 10.1021/cm9005458
DO - 10.1021/cm9005458
M3 - Article
AN - SCOPUS:67649243525
SN - 0897-4756
VL - 21
SP - 2499
EP - 2507
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 12
ER -