Materials Data on Ba3Si4 by Materials Project
Ba3Si4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are four shorter (3.34 Å) and four longer (3.55 Å) Ba–Si bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.66 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.58–3.76 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Ba and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ba and three Si atoms. The Si–Si bond length is 2.43 Å.