Materials Data on CuO by Materials Project

Dataset · Wed Apr 29 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1263074· OSTI ID:1263074

The Materials Project

CuO crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ 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: 1263074
• Report Number(s): mp-510751
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CuO
Cu-O