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DOE OSTI2020

Materials Data on BaZnSi by Materials Project

BaZnSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing BaSi6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Ba–Si bond lengths are 3.53 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Zn–Si bond lengths are 2.54 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba(ZnSi)2 by Materials Project

Ba(ZnSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Si atoms. All Ba–Zn bond lengths are 3.42 Å. All Ba–Si bond lengths are 3.43 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Si atoms. All Zn–Si bond lengths are 2.62 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Zn, and one Si atom. The Si–Si bond length is 2.49 Å.

36 MATERIALS SCIENCE↗