Materials Data on Li3CoPO5 by Materials Project
Li3CoPO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent PO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Co2+ atoms to form corner-sharing OLi2Co2 tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one P5+ atom to form distorted corner-sharing OLi2CoP tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form corner-sharing OLi2CoP tetrahedra.
- 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:
- 1292193
- Report Number(s):
- mp-761671
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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