Materials Data on ZnCu15H24(ClO3)8 by Materials Project
Cu15ZnH24(O3Cl)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen 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 is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. There are one shorter (2.90 Å) and one longer (2.95 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 is three shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. There are one shorter (2.90 Å) and one longer (2.93 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. All Cu–O bond lengths are 1.99 Å. Both Cu–Cl bond lengths are 2.93 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is three shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. There are one shorter (2.91 Å) and one longer (2.92 Å) Cu–Cl bond lengths. In the fifth 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 1.98–2.01 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Cu–Cl bond lengths. In the sixth 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 1.98–2.01 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Cu–Cl bond lengths. In the seventh Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Cu–O bond lengths. There are one shorter (2.90 Å) and one longer (2.92 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 three shorter (1.99 Å) and one longer (2.01 Å) Cu–O bond lengths. There are one shorter (2.90 Å) and one longer (2.91 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 1.98–2.00 Å. There are one shorter (2.88 Å) and one longer (2.94 Å) Cu–Cl bond lengths. In the tenth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. There are one shorter (2.90 Å) and one longer (2.93 Å) Cu–Cl bond lengths. In the eleventh Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. All Cu–O bond lengths are 2.00 Å. There are one shorter (2.87 Å) and one longer (2.95 Å) Cu–Cl bond lengths. In the twelfth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is three shorter (1.99 Å) and one longer (2.00 Å) Cu–O bond length. There are one shorter (2.90 Å) and one longer (2.92 Å) Cu–Cl bond lengths. In the thirteenth 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 2.09–2.14 Å. In the fourteenth 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 2.08–2.16 Å. In the fifteenth 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 2.10–2.14 Å. Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are two shorter (2.13 Å) and four longer (2.14 Å) Zn–O bond lengths. There are twenty-four 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 2.05 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 2.04 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 2.05 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 2.06 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 1.00 Å. The H–Cl bond length is 2.05 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 2.06 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 2.05 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 2.06 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 2.05 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 0.99 Å. The H–Cl bond length is 2.05 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 2.05 Å. In the thirteenth 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 2.06 Å. In the fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 twentieth 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 twenty-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 2.05 Å. In the twenty-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 2.06 Å. In the twenty-third 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 2.06 Å. In the twenty-fourth 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. There are twenty-four 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 three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, 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 two Cu2+, one Zn2+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-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. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1666861
- Report Number(s):
- mp-1216461
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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