Materials Data on Bi(WBr3)3 by Materials Project
Bi(WBr3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Br bond distances ranging from 2.62–2.68 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.64 Å) and four longer (2.65 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of W–Br bond distances ranging from 2.63–2.68 Å. Bi3+ is bonded to six Br1- atoms to form distorted BiBr6 octahedra that share corners with three WBr5 square pyramids and an edgeedge with one BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.66–3.28 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the fifth Br1- site, Br1- is bonded in a 9-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eighth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the ninth Br1- site, Br1- is bonded in a 9-coordinate geometry to three W2+ atoms.