Materials Data on BiW2(Cl4O)2 by Materials Project

Abstract

W2Bi(OCl4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one W2Bi(OCl4)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 Cl1- atoms to form a mixture of distorted corner and edge-sharing WCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. Both W–O bond lengths are 1.88 Å. There are a spread of W–Cl bond distances ranging from 2.38–2.58 Å. In the second W+4.50+ site, W+4.50+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and edge-sharing WCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are one shorter (2.00 Å) and one longer (2.01 Å) W–O bond lengths. There are a spread of W–Cl bond distances ranging from 2.38–2.52 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.46–3.47 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 Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W+4.50+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W+4.50+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one W+4.50+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one W+4.50+ and one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom.