Materials Data on Hf3ScSi4 by Materials Project

ScHf3Si4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.94 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.91 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.70–2.91 Å. In the third Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.93 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to one Sc, six Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms.