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DOE OSTI2020

Materials Data on BaSi6 by Materials Project

BaSi6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to eighteen Si atoms. There are a spread of Ba–Si bond distances ranging from 3.22–3.66 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to three equivalent Ba and four Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Ba and four Si atoms. Both Si–Si bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaLi2(MgSi)2 by Materials Project

Li2Ba(MgSi)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Li–Si bond lengths are 2.65 Å. Ba2+ is bonded to six equivalent Si4- atoms to form BaSi6 octahedra that share corners with eighteen equivalent MgSi4 tetrahedra, edges with six equivalent BaSi6 octahedra, and faces with two equivalent MgSi4 tetrahedra. All Ba–Si bond lengths are 3.56 Å. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with nine equivalent BaSi6 octahedra, corners with six equivalent MgSi4 tetrahedra, edges with three equivalent MgSi4 tetrahedra, and a faceface with one BaSi6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are one shorter (2.78 Å) and three longer (2.89 Å) Mg–Si bond lengths. Si4- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Ba2+, and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗

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↗