Materials Data on B5I by Materials Project

Abstract

B5I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent B sites. In the first B site, B is bonded in a distorted tetrahedral geometry to three B and one I atom. There is two shorter (1.70 Å) and one longer (1.73 Å) B–B bond length. The B–I bond length is 2.39 Å. In the second B site, B is bonded in a 1-coordinate geometry to three B and one I atom. There are a spread of B–B bond distances ranging from 1.60–1.80 Å. The B–I bond length is 2.20 Å. In the third B site, B is bonded in a 4-coordinate geometry to four B atoms. There are a spread of B–B bond distances ranging from 1.64–1.69 Å. In the fourth B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.72 Å. In the fifth B site, B is bonded in a 4-coordinate geometry to four B atoms. The B–B bond length is 1.67 Å. I is bonded in a water-like geometry to two B atoms.