Materials Data on Bi6Br7 by Materials Project

Abstract

Bi6Br7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are nine inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.39 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are one shorter (3.43 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the third Bi+1.17+ site, Bi+1.17+ is bonded to seven Br1- atoms to form distorted BiBr7 pentagonal bipyramids that share a cornercorner with one BiBr6 octahedra and edges with two equivalent BiBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–Br bond distances ranging from 2.78–3.29 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a 1-coordinate geometry to one Br1- atom. The Bi–Br bond length is 3.24 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded to seven Br1- atoms to form edge-sharing BiBr7 pentagonal bipyramids. There are a spread of Bi–Br bond distances ranging from 2.76–3.13 Å. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr7 pentagonal bipyramid and an edgeedge with one BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.78–3.06 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded in a distorted single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.42 Å. In the eighth Bi+1.17+ site, Bi+1.17+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. There are two shorter (3.60 Å) and two longer (3.63 Å) Bi–Br bond lengths. In the ninth Bi+1.17+ site, Bi+1.17+ is bonded in a distorted L-shaped geometry to two equivalent Br1- atoms. Both Bi–Br bond lengths are 3.62 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to four Bi+1.17+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.17+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two Bi+1.17+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+1.17+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Bi+1.17+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to four Bi+1.17+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Bi+1.17+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Bi+1.17+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms.