Materials Data on LiCo2(PO4)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753379· OSTI ID:1753379

LiCo2(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.91 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ 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: 1753379
• Report Number(s): mp-1176783
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Li-O-P
LiCo2(PO4)2
crystal structure