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DOE OSTI2020

Materials Data on Li4Ti3V3(FeO8)2 by Materials Project

Li4Ti3V3(FeO8)2 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 three equivalent FeO6 octahedra, corners with four TiO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 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 1.79–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with two TiO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.80–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four VO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There is three shorter (1.98 Å) and one longer (2.01 Å) Li–O bond length. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 2.00–2.06 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.90–2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 2.02–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.02–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe tetrahedra that share corners with four OLiTi2V tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with two OLiTiVFe tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V+3.33+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one V+3.33+ atom to form distorted OLiTi2V tetrahedra that share corners with six OLiTi2Fe tetrahedra and a cornercorner with one OLiV2Fe trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form distorted OLiTiV2 tetrahedra that share corners with six OLiTiVFe tetrahedra and an edgeedge with one OLiV2Fe trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom to form distorted OLiTiVFe tetrahedra that share corners with four OLiTi2Fe tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with two OLiTiVFe tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom to form distorted OLiTiVFe tetrahedra that share corners with four OLiTi2Fe tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with two OLiTiVFe tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V+3.33+, and one Fe3+ atom to form distorted OLiV2Fe trigonal pyramids that share corners with eight OLiTi2Fe tetrahedra and an edgeedge with one OLiTiV2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom to form distorted OLiTiVFe tetrahedra that share corners with four OLiTiV2 tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with two OLiV2Fe tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom to form distorted OLiTiVFe tetrahedra that share corners with four OLiTiV2 tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with two OLiV2Fe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V+3.33+, and one Fe3+ atom to form distorted OLiV2Fe tetrahedra that share corners with four OLiTiV2 tetrahedra, corners with two equivalent OLiV2Fe trigonal pyramids, and edges with two OLiTiVFe tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti2V3Fe3O16 by Materials Project

Li4Ti2V3Fe3O16 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 three equivalent TiO6 octahedra, corners with four FeO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.80–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Li–O bond distances ranging from 1.80–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four VO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 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 TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 1.85–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.95–2.13 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Fe+2.67+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V4+, and two Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one V4+, and two Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V4+, and one Fe+2.67+ atom to form distorted corner-sharing OLiV2Fe tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Fe+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Fe+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Fe+2.67+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Fe+2.67+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V4+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Fe+2.67+ atom to form distorted OLiTiVFe tetrahedra that share corners with four OLiV2Fe tetrahedra and edges with two OLiTiV2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Fe+2.67+ atom to form distorted OLiTiVFe tetrahedra that share corners with four OLiV2Fe tetrahedra and edges with two OLiTiV2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Fe+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Fe+2.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V4+ atoms to form distorted OLiTiV2 tetrahedra that share corners with four OLiV2Fe tetrahedra and edges with two OLiTiVFe tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Fe+2.67+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti4V(Fe2O9)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4TiV4(Fe2O9)2 by Materials Project

Li4TiV4(Fe2O9)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–80°. There are a spread of Li–O bond distances ranging from 2.09–2.43 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 2.17–2.63 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.62 Å. In the fourth 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 2.13–2.60 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. There are four inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.91–2.02 Å. In the second V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.87–2.13 Å. In the third V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four FeO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–1.99 Å. In the fourth V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four FeO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–1.99 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–2.19 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V+4.25+ and two equivalent Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V+4.25+ and two equivalent Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three V+4.25+ atoms to form distorted OLi2V3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with three OLi2V3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Fe+2.75+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2V2Fe square pyramid, corners with two equivalent OLi2V3 trigonal bipyramids, and edges with three OLi2V3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent V+4.25+, and one Fe+2.75+ atom. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+4.25+, and one Fe+2.75+ atom to form OLi2V2Fe square pyramids that share corners with two equivalent OLi2V2Fe square pyramids, a cornercorner with one OLi2Fe3 trigonal bipyramid, and edges with three OLi2V2Fe square pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.25+ and two equivalent Fe+2.75+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and two equivalent V+4.25+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V+4.25+, and two equivalent Fe+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent V+4.25+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+4.25+ atom to form distorted OLi2Ti2V trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2Ti2V trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Fe+2.75+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2V2Fe square pyramid, corners with two equivalent OLi2Ti2V trigonal bipyramids, and edges with five OLi2Ti2V trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+4.25+, and one Fe+2.75+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+4.25+, and one Fe+2.75+ atom to form OLi2V2Fe square pyramids that share corners with two equivalent OLi2V2Fe square pyramids, a cornercorner with one OLi2Fe3 trigonal bipyramid, edges with three OLi2V2Fe square pyramids, and edges with two equivalent OLi2TiFe2 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.25+ and two equivalent Fe+2.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.25+ atoms. In the eighteenth O2- site, O2- is bonded to two Li1+, one Ti4+, and two equivalent Fe+2.75+ atoms to form distorted OLi2TiFe2 trigonal bipyramids that share corners with two equivalent OLi2TiFe2 trigonal bipyramids, edges with two equivalent OLi2V2Fe square pyramids, and edges with four OLi2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti3V2(Fe2O9)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Ti2V3(Fe2O9)2 by Materials Project

36 MATERIALS SCIENCE↗