Materials Data on BiB5 by Materials Project

Abstract

B5Bi crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two B5Bi clusters. there are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to three B+0.60- and one Bi3+ atom. There is two shorter (1.66 Å) and one longer (1.72 Å) B–B bond length. The B–Bi bond length is 2.61 Å. In the second B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.63 Å) and one longer (1.74 Å) B–B bond length. The B–Bi bond length is 2.35 Å. In the third B+0.60- site, B+0.60- is bonded in a 4-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.64 Å) and two longer (1.69 Å) B–B bond length. The B–Bi bond length is 2.33 Å. In the fourth B+0.60- site, B+0.60- is bonded in a 4-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.69 Å) and one longer (1.70 Å) B–B bond length. The B–Bi bond length is 2.48 Å. In the fifth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to four B+0.60- and one Bi3+ atom. There are a spread of B–B bond distances ranging from 1.65–1.78 Å. The B–Bi bond length is 2.51 Å. In the sixth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There is one shorter (1.58 Å) and one longer (1.74 Å) B–B bond length. In the seventh B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to five B+0.60- and one Bi3+ atom. There is one shorter (1.81 Å) and one longer (1.97 Å) B–B bond length. The B–Bi bond length is 2.55 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There is one shorter (1.59 Å) and one longer (1.75 Å) B–B bond length. In the ninth B+0.60- site, B+0.60- is bonded in a 2-coordinate geometry to four B+0.60- and one Bi3+ atom. The B–B bond length is 1.77 Å. The B–Bi bond length is 2.45 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to five B+0.60- atoms. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted single-bond geometry to three B+0.60- atoms. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four B+0.60- atoms.