Materials Data on Li4V2Si3O10 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1297710· OSTI ID:1297710

Li4V2Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with three equivalent VO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. In the second Li1+ site, Li1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.48 Å. V2+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.13–2.21 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 SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and corners with four equivalent VO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.62 Å) and two longer (1.67 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 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one V2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2VSi tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V2+, and one Si4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1297710
• Report Number(s): mp-767577
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-O-Si-V
Li4V2Si3O10
crystal structure