Materials Data on Li4V8O13F3 by Materials Project

Abstract

Li4V8O13F3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO5F octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with twelve VO5F octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. The Li–F bond length is 2.03 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with twelve VO5F octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are one shorter (2.02 Å) and two longer (2.04 Å) Li–O bond lengths. The Li–F bond length is 2.05 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with twelve VO5F octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. The Li–F bond length is 2.04 Å. There are eight inequivalent V+3.12+ sites. In the first V+3.12+ site, V+3.12+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. The V–F bond length is 2.27 Å. In the second V+3.12+ site, V+3.12+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with six LiO3F tetrahedra and edges with six VO5F octahedra. There are a spread of V–O bond distances ranging from 1.98–2.04 Å. There are one shorter (2.11 Å) and one longer (2.16 Å) V–F bond lengths. In the third V+3.12+ site, V+3.12+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.06 Å. The V–F bond length is 2.19 Å. In the fourth V+3.12+ site, V+3.12+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO4 tetrahedra and edges with six VO5F octahedra. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. The V–F bond length is 2.20 Å. In the fifth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO4F2 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.09 Å. In the sixth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO5F octahedra. There are a spread of V–O bond distances ranging from 2.03–2.13 Å. In the seventh V+3.12+ site, V+3.12+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.02 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) V–F bond lengths. In the eighth V+3.12+ site, V+3.12+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are one shorter (2.00 Å) and three longer (2.01 Å) V–O bond lengths. There are one shorter (2.13 Å) and one longer (2.15 Å) V–F bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three V+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.12+ atoms.