Materials Data on LiCo(PO3)4 by Materials Project
LiCo(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.88 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.03 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 CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ 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:
- 1205779
- Report Number(s):
- mp-31600
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on LiCo(PO3)4 by Materials Project
Materials Data on Li2Co(PO3)5 by Materials Project