Materials Data on KCu2H20N3(Cl2O)4 by Materials Project
KCu2H8(OCl2)4(NH4)3 crystallizes in the tetragonal P-4 space group. The structure is two-dimensional and consists of three ammonium molecules and one KCu2H8(OCl2)4 sheet oriented in the (0, 0, 1) direction. In the KCu2H8(OCl2)4 sheet, K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) K–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to two O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.97 Å. Both Cu–Cl bond lengths are 2.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Cu2+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1208030
- Report Number(s):
- mp-42805
- Country of Publication:
- United States
- Language:
- English
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