TY - JOUR
T1 - Synthesis, crystal structure, and electronic structure of Ba2GeTe3(Te2)
AU - Prakash, Jai
AU - Mesbah, Adel
AU - Lebègue, Sébastien
AU - Ibers, James A.
PY - 2019/11
Y1 - 2019/11
N2 - Black crystals of Ba2GeTe3(Te2) were obtained by the “U-assisted” reaction of U, Ba, Ge, and Te at 1173 K using the sealed-tube method. The crystal structure of Ba2GeTe3(Te2) was determined by a single crystal X-ray study at 100(2) K. It crystallizes in the space group Pnma of the orthorhombic crystal system with four formula units in a cell with constants a = 6.7900(14) Å, b = 23.720(5) Å, and c = 6.9300(14) Å. The crystal structure of Ba2GeTe3(Te2) can be described as pseudo one-dimensional with zig-zag chains of 1 ∞[GeTe3 2−] where each Ge atom is bonded to four Te atoms in a distorted tetrahedron. These chains are separated by the Ba2+ cations and homoatomic dimers of Te2 2−. Around each Ba atom there are nine Te atoms in a distorted tricapped trigonal prism. Charge balance in Ba2GeTe3(Te2) is achieved with 2 × Ba2+, 1 × Ge4+, 3 × Te2−, and 1 × Te2 2−. Density functional theory (DFT) calculations suggest Ba2GeTe3(Te2) is a metal with Ge- and Te-derived states contributing the most around the Fermi level.
AB - Black crystals of Ba2GeTe3(Te2) were obtained by the “U-assisted” reaction of U, Ba, Ge, and Te at 1173 K using the sealed-tube method. The crystal structure of Ba2GeTe3(Te2) was determined by a single crystal X-ray study at 100(2) K. It crystallizes in the space group Pnma of the orthorhombic crystal system with four formula units in a cell with constants a = 6.7900(14) Å, b = 23.720(5) Å, and c = 6.9300(14) Å. The crystal structure of Ba2GeTe3(Te2) can be described as pseudo one-dimensional with zig-zag chains of 1 ∞[GeTe3 2−] where each Ge atom is bonded to four Te atoms in a distorted tetrahedron. These chains are separated by the Ba2+ cations and homoatomic dimers of Te2 2−. Around each Ba atom there are nine Te atoms in a distorted tricapped trigonal prism. Charge balance in Ba2GeTe3(Te2) is achieved with 2 × Ba2+, 1 × Ge4+, 3 × Te2−, and 1 × Te2 2−. Density functional theory (DFT) calculations suggest Ba2GeTe3(Te2) is a metal with Ge- and Te-derived states contributing the most around the Fermi level.
KW - Barium germanium telluride
KW - Crystal structure
KW - Electronic structure
KW - Solid-state syntheses
KW - Te–Te single bond
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U2 - 10.1016/j.solidstatesciences.2019.105974
DO - 10.1016/j.solidstatesciences.2019.105974
M3 - Article
AN - SCOPUS:85072529657
VL - 97
JO - Solid State Sciences
JF - Solid State Sciences
SN - 1293-2558
M1 - 105974
ER -