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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiVSO4F3 by Materials Project

LiVSO4F3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.61 Å. There are one shorter (1.96 Å) and one longer (2.18 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and two F1- atoms. The Li–O bond length is 1.95 Å. There are one shorter (1.97 Å) and one longer (2.09 Å) Li–F bond lengths. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.91 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.81–1.97 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.91 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.81–1.97 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVSO4F3 by Materials Project

LiVSO4F3 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 in a 3-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.75 Å. There are a spread of Li–F bond distances ranging from 2.19–2.67 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.25 Å) and one longer (2.29 Å) Li–O bond lengths. There are one shorter (2.03 Å) and one longer (2.32 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.67 Å. There are a spread of Li–F bond distances ranging from 1.98–2.71 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.36 Å. There are one shorter (2.16 Å) and one longer (2.51 Å) Li–F bond lengths. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is one shorter (1.93 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.78–1.97 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is one shorter (1.94 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.82–1.97 Å. In the third V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is one shorter (1.96 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.79–2.01 Å. In the fourth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is one shorter (1.89 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.78–1.98 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one S6+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗