Materials Data on Cs3Cu3Cl8O by Materials Project
Cs3Cu3OCl8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.92 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.89 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.93 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–3.01 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 4-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–3.03 Å. O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.33+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two Cu+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two Cu+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cu+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and three Cu+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Cu+2.33+ atoms.