Materials Data on Li5Ti(SiO4)2 by Materials Project
Li5Ti(SiO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic C2 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 distorted LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are two shorter (1.90 Å) and two longer (2.12 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.02 Å) Li–O bond length. Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.95 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with eight LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti3+, and one Si4+ atom to form OLi2TiSi tetrahedra that share corners with six OLi3Si tetrahedra, corners with four equivalent OLi2TiSi trigonal pyramids, and an edgeedge with one OLi2TiSi tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si tetrahedra that share corners with six OLi2TiSi tetrahedra, corners with four equivalent OLi2TiSi trigonal pyramids, and an edgeedge with one OLi3Si tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ti3+, and one Si4+ atom to form distorted OLi2TiSi trigonal pyramids that share corners with eight OLi2TiSi tetrahedra, corners with two equivalent OLi2TiSi trigonal pyramids, and an edgeedge with one OLi3Si tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form a mixture of edge and 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:
- 1291643
- Report Number(s):
- mp-760462
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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