Materials Data on W2Br5 by Materials Project

Abstract

W2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one W2Br5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.52–2.74 Å. In the second W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the third W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the fourth W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.58–2.85 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two W+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 12-coordinate geometry to three W+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one W+2.50+ atom. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to two W+2.50+ atoms. In the eighth Br1- site, Br1- is bonded in a water-like geometry to two equivalent W+2.50+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the tenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two W+2.50+ atoms.