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Materials Data on BiBr3 by Materials Project

BiBr3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiBr3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are four shorter (2.90 Å) and two longer (2.91 Å) Bi–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on BiBr by Materials Project

BiBiBr2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight bismuth molecules and eight BiBr2 ribbons oriented in the (0, 1, 0) direction. In each BiBr2 ribbon, Bi1+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Bi–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on BiBr3 by Materials Project

BiBr3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiBr3 sheet oriented in the (1, 0, 0) direction. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.73–3.59 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗