Materials Data on SiB3 by Materials Project
SiB3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to five B and one Si atom. There are a spread of B–B bond distances ranging from 1.75–1.80 Å. The B–Si bond length is 1.98 Å. In the second B site, B is bonded in a 1-coordinate geometry to five B and one Si atom. There are a spread of B–B bond distances ranging from 1.77–1.85 Å. The B–Si bond length is 2.04 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.93 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to five B and one Si atom. The B–Si bond length is 2.01 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent B and three Si atoms. There are one shorter (2.34 Å) and two longer (2.59 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to two B and two equivalent Si atoms.