Materials Data on Ca2Cu2O5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1476008· OSTI ID:1476008

Ca2Cu2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.83 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There is four shorter (1.93 Å) and two longer (2.03 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Cu–O bond distances ranging from 1.85–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent OCa4Cu2 octahedra, corners with four equivalent OCa2Cu2 tetrahedra, edges with two equivalent OCa4Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu3+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with eight equivalent OCa4Cu2 octahedra and corners with two equivalent OCa2Cu2 tetrahedra. The corner-sharing octahedra tilt angles range from 23–78°.

• 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: 1476008
• Report Number(s): mp-1076548
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Cu-O
Ca2Cu2O5
crystal structure