Materials Data on K2Cu5H8(Cl4O3)2 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1286497· OSTI ID:1286497

K2Cu5H8(O3Cl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to one H1+, two equivalent O2-, and seven Cl1- atoms. The K–H bond length is 2.89 Å. There are one shorter (2.76 Å) and one longer (3.07 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.24–3.61 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 2.00 Å. There are two shorter (2.32 Å) and two longer (2.94 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (1.98 Å) and one longer (2.02 Å) Cu–O bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.21–2.91 Å. In the third Cu2+ site, Cu2+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing CuCl3O3 octahedra. There are one shorter (2.01 Å) and two longer (2.04 Å) Cu–O bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.27–2.73 Å. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are three 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 water-like geometry to two equivalent K1+ and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Cu2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three Cu2+ atoms.

• 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: 1286497
• Report Number(s): mp-707879
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Cu-H-K-O
K2Cu5H8(Cl4O3)2
crystal structure