Results for “Li2V3SnO8” | Engineering Papers

DOE OSTI2020

Materials Data on Li2V3SnO8 by Materials Project

Li2V3SnO8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.17 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Sn–O bond distances ranging from 1.99–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V4+, and one Sn2+ atom to form distorted OLiV2Sn trigonal pyramids that share a cornercorner with one OV3Sn tetrahedra, a cornercorner with one OLiV2Sn trigonal pyramid, an edgeedge with one OV3Sn tetrahedra, and an edgeedge with one OLiV2Sn trigonal pyramid. In the sixth O2- site, O2- is bonded to three V4+ and one Sn2+ atom to form a mixture of distorted corner and edge-sharing OV3Sn tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two V4+, and one Sn2+ atom to form distorted OLiV2Sn trigonal pyramids that share a cornercorner with one OV3Sn tetrahedra, a cornercorner with one OLiV2Sn trigonal pyramid, an edgeedge with one OV3Sn tetrahedra, and an edgeedge with one OLiV2Sn trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Sn2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3SnO8 by Materials Project

Li2V3SnO8 is Spinel-derived structured and crystallizes in the monoclinic Cc 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 three equivalent SnO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.99 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 1.90–2.11 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Sn2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V4+, and one Sn2+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two V4+, and one Sn2+ atom to form distorted corner-sharing OLiV2Sn tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3SnO8 by Materials Project

Li2V3SnO8 is Spinel-derived structured and crystallizes in the trigonal R3m 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 three equivalent LiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are three shorter (2.01 Å) and one longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six equivalent VO6 octahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Li–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.14 Å. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.00 Å) and one longer (2.03 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent V4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OLiV2Sn tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent V4+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OV3Sn tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3SnO8 by Materials Project

Li2V3SnO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.01 Å) and one longer (2.22 Å) Li–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent VO6 octahedra. There are two shorter (2.00 Å) and four longer (2.05 Å) V–O bond lengths. Sn2+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent VO6 octahedra. All Sn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted OLiV3 tetrahedra that share corners with three equivalent OLiV3 tetrahedra, corners with nine equivalent OLiV2Sn trigonal pyramids, and edges with three equivalent OLiV2Sn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Sn2+ atom to form distorted OLiV2Sn trigonal pyramids that share corners with three equivalent OLiV3 tetrahedra, corners with nine equivalent OLiV2Sn trigonal pyramids, an edgeedge with one OLiV3 tetrahedra, and edges with two equivalent OLiV2Sn trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020