Materials Data on Co2(CO3)3 by Materials Project
Co2(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Co–O bond distances ranging from 1.89–2.18 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form distorted corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Co–O bond distances ranging from 1.90–2.26 Å. In the third Co3+ site, Co3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.57 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Co–O bond distances ranging from 1.90–2.23 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Co3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Co3+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Co3+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Co3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co3+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one C4+ atom.
- 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:
- 1317215
- Report Number(s):
- mp-997509
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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