Materials Data on AgW2(Br3O)2 by Materials Project
W2Ag(OBr3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one W2Ag(OBr3)2 sheet oriented in the (2, 0, -1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form distorted WBr4O2 octahedra that share corners with two equivalent WBr4O2 octahedra, an edgeedge with one WBr4O2 octahedra, and an edgeedge with one AgBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 3°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.55–2.70 Å. In the second W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form distorted WBr4O2 octahedra that share corners with two equivalent WBr4O2 octahedra, an edgeedge with one WBr4O2 octahedra, and edges with two equivalent AgBr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.53–2.68 Å. Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 pentagonal pyramids that share edges with three WBr4O2 octahedra and edges with two equivalent AgBr6 pentagonal pyramids. There are a spread of Ag–Br bond distances ranging from 2.84–3.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one W+4.50+ and one Ag1+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one W+4.50+ and two equivalent Ag1+ atoms. 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 an L-shaped geometry to one W+4.50+ and one Ag1+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to one W+4.50+ and two equivalent Ag1+ atoms.