Materials Data on BiW2(Br4O)2 by Materials Project

W2Bi(OBr4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one W2Bi(OBr4)2 sheet oriented in the (0, 1, 1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. Both W–O bond lengths are 1.89 Å. There are a spread of W–Br bond distances ranging from 2.54–2.74 Å. In the second W+4.50+ site, W+4.50+ is bonded to two O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are one shorter (2.01 Å) and one longer (2.02 Å) W–O bond lengths. There are a spread of W–Br bond distances ranging from 2.53–2.68 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.63–3.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one W+4.50+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one W+4.50+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one W+4.50+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one W+4.50+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom.