Materials Data on Li3V(H6O5)2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1686889· OSTI ID:1686889

Li3V(H6O5)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.75 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three H1+ atoms. In the second O2- site, O2- is bonded to one V5+ and three equivalent H1+ atoms to form distorted corner-sharing OVH3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra.

• 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: 1686889
• Report Number(s): mp-1193122
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Li-O-V
Li3V(H6O5)2
crystal structure