Materials Data on Li7(CoO3)2 by Materials Project

Dataset · Fri Feb 14 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1295278· OSTI ID:1295278

Li7(CoO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.78 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.29 Å) and one longer (1.71 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There is one shorter (1.76 Å) and two longer (2.23 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one O2- atom. The Li–O bond length is 1.66 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one O2- atom. The Li–O bond length is 1.40 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.25–1.88 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.36 Å) and one longer (2.21 Å) Li–O bond length. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.24–2.00 Å. In the second Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.25–1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one Co+2.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co+2.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one Co+2.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Co+2.50+ atom.

• 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: 1295278
• Report Number(s): mp-764768
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Li-O
Li7(CoO3)2
crystal structure