DOE OSTI2020
Cu15ZnH24(O3Cl)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are one shorter (2.85 Å) and one longer (2.96 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.82 Å) and one longer (2.95 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. There are one shorter (2.86 Å) and one longer (2.97 Å) Cu–Cl bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.19 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.37 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the seventh Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.01 Å. There are one shorter (2.88 Å) and one longer (2.90 Å) Cu–Cl bond lengths. In the eighth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are one shorter (2.92 Å) and one longer (2.94 Å) Cu–Cl bond lengths. In the ninth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. There are one shorter (2.90 Å) and one longer (2.94 Å) Cu–Cl bond lengths. Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.21 Å. There are twelve 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 2.07 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 1.00 Å. The H–Cl bond length is 2.09 Å. In the third 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 2.07 Å. In the fourth 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 2.09 Å. In the fifth 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 2.10 Å. In the sixth 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 2.11 Å. In the seventh 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 eighth 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 2.05 Å. In the ninth 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 2.05 Å. In the tenth 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 2.00 Å. In the eleventh 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 2.02 Å. In the twelfth 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 2.00 Å. There are twelve 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. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ and three H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ and three H1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms.