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DOE OSTI2020

Materials Data on LiV5O10 by Materials Project

LiV5O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.65 Å. There are five inequivalent V+3.80+ sites. In the first V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of V–O bond distances ranging from 1.80–2.29 Å. In the second V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of V–O bond distances ranging from 1.99–2.15 Å. In the third V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of V–O bond distances ranging from 1.82–2.17 Å. In the fourth V+3.80+ site, V+3.80+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.00 Å. In the fifth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of V–O bond distances ranging from 1.74–2.15 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three V+3.80+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four V+3.80+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V+3.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three V+3.80+ atoms. In the eighth O2- site, O2- is bonded in a see-saw-like geometry to four V+3.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V+3.80+ atoms. In the tenth O2- site, O2- is bonded in a see-saw-like geometry to four V+3.80+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiV5O10 by Materials Project

LiV5O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.61 Å. There are five inequivalent V+3.80+ sites. In the first V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. In the second V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the third V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of V–O bond distances ranging from 1.99–2.05 Å. In the fourth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the fifth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.80+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three V+3.80+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three V+3.80+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to one Li1+ and three V+3.80+ atoms.

36 MATERIALS SCIENCE↗