Materials Data on K2Cu(HCl2)2 by Materials Project
K2Cu(HCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.23 Å) and four longer (3.24 Å) K–Cl bond lengths. Cu2+ is bonded in an octahedral geometry to two equivalent H and four Cl1- atoms. Both Cu–H bond lengths are 1.54 Å. There are two shorter (2.26 Å) and two longer (2.47 Å) Cu–Cl bond lengths. H is bonded in a single-bond geometry to one Cu2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and one Cu2+ atom to form a mixture of edge and corner-sharing ClK4Cu square pyramids.
- 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:
- 1652903
- Report Number(s):
- mp-1212137
- Country of Publication:
- United States
- Language:
- English
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