Materials Data on SiB4 by Materials Project
SiB4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to five B and two Si atoms. There are a spread of B–B bond distances ranging from 1.75–1.86 Å. There are one shorter (2.01 Å) and one longer (2.63 Å) B–Si bond lengths. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.85 Å) and two longer (1.92 Å) B–B bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to three equivalent B and one Si atom. The Si–Si bond length is 2.17 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to six equivalent B and two equivalent Si atoms.