Materials Data on Li3VBO5 by Materials Project
Li3VBO5 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with four equivalent VO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.97 Å. V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–1.93 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent B3+ atoms to form distorted OLi2B2 trigonal pyramids that share corners with six OLi3V tetrahedra and corners with two equivalent OLi2B2 trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one V4+ atom to form distorted OLi3V tetrahedra that share corners with three equivalent OLi2VB tetrahedra and corners with two equivalent OLi2B2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one V4+, and one B3+ atom to form distorted OLi2VB tetrahedra that share corners with five OLi3V tetrahedra and corners with four equivalent OLi2B2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one B3+ 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:
- 1299697
- Report Number(s):
- mp-770335
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Li2B4H4O9 by Materials Project
Materials Data on Li2VBO4 by Materials Project