10.17188/1262994
None Available
Materials Data on Cu2H3ClO3 by Materials Project
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
2020
Specialized Mix
36 MATERIALS SCIENCE
crystal structure
Cu2H3ClO3
Cl-Cu-H-O
The Materials Project
2020
en
Cu2(OH)3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 2.01–2.39 Å. The Cu–Cl bond length is 2.79 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.87 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms.