Materials Data on Ca2Cu(CO)2 by Materials Project

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

DOI:https://doi.org/10.17188/1733408· OSTI ID:1733408

Ca2Cu(CO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent C1- and four equivalent O2- atoms. All Ca–C bond lengths are 2.97 Å. All Ca–O bond lengths are 2.45 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. C1- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

• 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: 1733408
• Report Number(s): mp-1232312
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Ca-Cu-O
Ca2Cu(CO)2
crystal structure