Materials Data on Li2V3Si3O10 by Materials Project
Li2V3Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent VO6 octahedra, corners with four SiO4 tetrahedra, edges with two VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.99–2.51 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with five SiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of V–O bond distances ranging from 2.15–2.36 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are two shorter (2.16 Å) and four longer (2.20 Å) V–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one SiO4 tetrahedra, edges with two VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent VO6 octahedra, corners with six equivalent LiO5 square pyramids, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There is two shorter (1.63 Å) and two longer (1.69 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2VSi tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, and two Si4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two V2+, and one Si4+ atom to form distorted corner-sharing OLiV2Si tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V2+ and one Si4+ 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:
- 1297880
- Report Number(s):
- mp-767778
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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