Materials Data on K3Cu5O4 by Materials Project
K3Cu5O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.17 Å. In the second K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.81 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form edge-sharing KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.69–2.81 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.87 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two Cu1+ atoms to form distorted OK4Cu2 octahedra that share corners with two equivalent OK2Cu3 trigonal bipyramids and an edgeedge with one OK4Cu2 octahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Cu1+ atoms. In the third O2- site, O2- is bonded to two K1+ and three Cu1+ atoms to form distorted corner-sharing OK2Cu3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–71°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Cu1+ 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:
- 1187458
- Report Number(s):
- mp-10914
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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