Materials Data on Ca(CoO2)4 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1318474· OSTI ID:1318474

Ca(CoO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.52–2.81 Å. There are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.77–1.94 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.86–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ 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: 1318474
• Report Number(s): mvc-12181
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca(CoO2)4
Ca-Co-O
crystal structure