Materials Data on Ba2Si by Materials Project
Ba2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (3.38 Å) and two longer (3.62 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing BaSi4 tetrahedra. There are a spread of Ba–Si bond distances ranging from 3.33–3.42 Å. Si4- is bonded in a 7-coordinate geometry to seven Ba2+ atoms.
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