Materials Data on Li4Si2NiO7 by Materials Project
Li4NiSi2O7 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO4 tetrahedra, corners with five SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with five LiO4 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NiO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and corners with ten LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted corner-sharing OLi3Si tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form distorted corner-sharing OLi2SiNi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form distorted corner-sharing OLi2SiNi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Si4+ atoms to form corner-sharing OLi2Si2 tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si 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:
- 1297798
- Report Number(s):
- mp-767687
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Li2SiNiO4 by Materials Project
Materials Data on Li2SiNiO4 by Materials Project