Results for “Li-Mn-O-W” | Engineering Papers

DOE OSTI2020

Materials Data on Li4Mn3WO8 by Materials Project

Li4WMn3O8 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent WO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent WO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are four shorter (2.15 Å) and two longer (2.29 Å) Li–O bond lengths. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All W–O bond lengths are 1.99 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent WO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are two shorter (2.10 Å) and four longer (2.25 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six equivalent OLi3Mn3 octahedra and edges with twelve equivalent OLi3Mn2W octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one W6+, and two equivalent Mn2+ atoms to form OLi3Mn2W octahedra that share corners with six equivalent OLi3Mn2W octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2MnWO6 by Materials Project

Li2WMnO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.99 Å) and three longer (2.43 Å) Li–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.92 Å) and three longer (1.97 Å) W–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.91 Å) and three longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one W6+, and one Mn4+ atom to form a mixture of distorted corner and edge-sharing OLi2MnW tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li9Mn3(WO4)7 by Materials Project

Li9Mn3(WO4)7 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. There are three inequivalent W+5.86+ sites. In the first W+5.86+ site, W+5.86+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.89 Å) and three longer (2.24 Å) W–O bond lengths. In the second W+5.86+ site, W+5.86+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. In the third W+5.86+ site, W+5.86+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, three W+5.86+, and one Mn2+ atom to form distorted edge-sharing OLi2MnW3 octahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one W+5.86+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one W+5.86+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+5.86+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.86+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+5.86+ atom. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Li1+, one W+5.86+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.86+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Mn3WO8 by Materials Project

Li2WMn3O8 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 WO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are three shorter (2.04 Å) and one longer (2.13 Å) Li–O bond lengths. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All W–O bond lengths are 1.97 Å. Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent WO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.00 Å) and four longer (2.18 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+2.67+ atoms to form corner-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Mn+2.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020