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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(MgSi)2 by Materials Project

BaMg2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Mg and eight equivalent Si atoms. All Ba–Mg bond lengths are 3.62 Å. All Ba–Si bond lengths are 3.53 Å. Mg is bonded to four equivalent Ba and four equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing MgBa4Si4 tetrahedra. All Mg–Si bond lengths are 2.79 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one Si atom. The Si–Si bond length is 2.48 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↗