TY - JOUR
T1 - Determination of a new structure type in the Sc-Fe-Ge-Sn system
AU - Brgoch, Jakoah
AU - Ran, Sheng
AU - Thimmaiah, Srinivasa
AU - Canfield, Paul C.
AU - Miller, Gordon J.
PY - 2012/1/5
Y1 - 2012/1/5
N2 - A new structure type has been discovered in the system Sc-Fe-Ge-Sn by employing Sn as a flux medium. According to single crystal X-ray diffraction, the new structure has a composition of Sc4Fe5Ge 6.10(3)Sn1.47(2) and crystallizes in the space group Immm (No. 71, oI144) with lattice parameters of a = 5.230(1) Å, b = 13.467(3) Å, and c = 30.003(6) Å. The structure is composed of square anti-prismatic clusters that are condensed into zig-zag chains along the [0 1 0] direction. These chains are further condensed through a split Sn/Ge position, forming a three-dimensional network. Magnetization measurements indicate an antiferromagnetic phase transition near 240 K. Electronic structure calculations identified the most favorable bonding network in this new system. Using crystal orbital Hamilton population (COHP) curves and their integrated values (ICOHP), a polar intermetallic bonding network involving Sc-Ge as well as Fe-Sn and Fe-Ge contacts can be assigned to this new structure type.
AB - A new structure type has been discovered in the system Sc-Fe-Ge-Sn by employing Sn as a flux medium. According to single crystal X-ray diffraction, the new structure has a composition of Sc4Fe5Ge 6.10(3)Sn1.47(2) and crystallizes in the space group Immm (No. 71, oI144) with lattice parameters of a = 5.230(1) Å, b = 13.467(3) Å, and c = 30.003(6) Å. The structure is composed of square anti-prismatic clusters that are condensed into zig-zag chains along the [0 1 0] direction. These chains are further condensed through a split Sn/Ge position, forming a three-dimensional network. Magnetization measurements indicate an antiferromagnetic phase transition near 240 K. Electronic structure calculations identified the most favorable bonding network in this new system. Using crystal orbital Hamilton population (COHP) curves and their integrated values (ICOHP), a polar intermetallic bonding network involving Sc-Ge as well as Fe-Sn and Fe-Ge contacts can be assigned to this new structure type.
KW - Disordered systems
KW - Electronic structure calculations
KW - Tin flux
KW - X-ray diffraction
UR - https://www.scopus.com/pages/publications/84870199823
U2 - 10.1016/j.jallcom.2012.08.046
DO - 10.1016/j.jallcom.2012.08.046
M3 - Article
AN - SCOPUS:84870199823
SN - 0925-8388
VL - 546
SP - 300
EP - 306
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
ER -