Materials Data on Cu2(WSe2)3 by Materials Project

Cu2(WSe2)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are a spread of W–Se bond distances ranging from 2.53–2.69 Å. In the second W+3.33+ site, W+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are a spread of W–Se bond distances ranging from 2.55–2.61 Å. In the third W+3.33+ site, W+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are a spread of W–Se bond distances ranging from 2.52–2.62 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.34–2.47 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.56 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three W+3.33+ and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three W+3.33+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three W+3.33+ and one Cu1+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three W+3.33+ and one Cu1+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three W+3.33+ and one Cu1+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three W+3.33+ and two equivalent Cu1+ atoms.