Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cr-Li-Mn-O-Ti”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Ti3Mn2Cr3O16 by Materials Project

Li4Ti3Cr3Mn2O16 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 MnO6 octahedra, corners with four TiO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There is one shorter (1.98 Å) and three longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.76–1.99 Å. In the third 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 1.81–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four CrO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (1.99 Å) and one longer (2.01 Å) Li–O bond lengths. 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 MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.18 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr4+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four OLiTi2Cr tetrahedra and edges with two equivalent OLiTiMnCr tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr4+ atom to form distorted corner-sharing OLiTi2Cr tetrahedra. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Cr4+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiTiMnCr tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr4+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr4+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr4+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr4+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn4Cr2O18 by Materials Project

Li4Ti3Cr2Mn4O18 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 in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.55 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 2.11–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.84 Å. 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 MnO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.85–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four MnO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four MnO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with two equivalent CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with two equivalent CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cr6+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLiTi2Mn tetrahedra, corners with four OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn2+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Cr6+, and one Mn2+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with four OLi2Ti2Cr trigonal bipyramids and corners with two equivalent OLiMnCr2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr6+, and one Mn2+ atom to form OLi2MnCr2 square pyramids that share corners with two equivalent OLi2MnCr2 square pyramids, edges with three OLi2MnCr2 square pyramids, and edges with two equivalent OLiTiMn2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Cr6+, and two equivalent Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Cr6+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn2+ atoms to form OLiTiMn2 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2MnCr2 square pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Cr6+ atom to form OLi2Ti2Cr trigonal bipyramids that share corners with two equivalent OLiTi2Mn tetrahedra, corners with two equivalent OLiMnCr2 trigonal pyramids, edges with two equivalent OLi2Ti2Cr trigonal bipyramids, and edges with two equivalent OLi2TiMn2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn2+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent OLiTi2Mn tetrahedra, corners with four OLi2Ti2Cr trigonal bipyramids, and a cornercorner with one OLi2TiMn2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr6+, and one Mn2+ atom to form OLi2MnCr2 square pyramids that share corners with two equivalent OLi2MnCr2 square pyramids, edges with three OLi2MnCr2 square pyramids, and edges with two equivalent OLi2TiMn2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+, one Ti4+, and two equivalent Mn2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded to two Li1+, one Ti4+, and two equivalent Mn2+ atoms to form distorted OLi2TiMn2 trigonal pyramids that share a cornercorner with one OLiTi2Mn tetrahedra, corners with two equivalent OLi2TiMn2 trigonal pyramids, edges with two equivalent OLi2MnCr2 square pyramids, and edges with two equivalent OLi2Ti2Cr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4Mn4CrO18 by Materials Project

Li4Ti4CrMn4O18 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 CrO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–83°. There are a spread of Li–O bond distances ranging from 2.09–2.45 Å. In the second 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 2.21–2.36 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 2.21–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CrO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–82°. There are a spread of Li–O bond distances ranging from 2.09–2.45 Å. There are four 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 MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 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 1.91–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 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 1.91–2.11 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are two shorter (2.00 Å) and four longer (2.03 Å) Cr–O bond lengths. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn+3.25+ 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 Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with four equivalent OLiTi2Mn tetrahedra, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn+3.25+ atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent OLiTi2Mn tetrahedra and corners with four equivalent OLi2Ti3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and one Mn+3.25+ atom to form OLi2MnCr2 square pyramids that share corners with two equivalent OLi2MnCr2 square pyramids, edges with three OLi2MnCr2 square pyramids, and edges with two equivalent OLiTiMn2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+3.25+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2MnCr2 square pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+3.25+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2MnCr2 square pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and one Mn+3.25+ atom to form OLi2MnCr2 square pyramids that share corners with two equivalent OLi2MnCr2 square pyramids, edges with three OLi2MnCr2 square pyramids, and edges with two equivalent OLiTiMn2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn+3.25+ atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent OLiTi2Mn tetrahedra and corners with four equivalent OLi2Ti3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with four equivalent OLiTi2Mn tetrahedra, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Mn3Cr3O16 by Materials Project

Li4Ti2Cr3Mn3O16 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 CrO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 1.78–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.77–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four MnO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–2.03 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 CrO6 octahedra, corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. There are three inequivalent Cr+4.67+ sites. In the first Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. In the second Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the third Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.24 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 Cr+4.67+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+4.67+ atoms to form distorted OLiTiCr2 tetrahedra that share corners with three OLiMnCr2 tetrahedra, a cornercorner with one OLiTiMnCr trigonal pyramid, an edgeedge with one OLiTiMnCr tetrahedra, and edges with two OLiTiMnCr trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two Cr+4.67+, and one Mn2+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with five OLiMnCr2 tetrahedra, a cornercorner with one OLiTiMn2 trigonal pyramid, edges with two OLiTiMnCr tetrahedra, and an edgeedge with one OLiTiMnCr trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+4.67+, and one Mn2+ atom to form distorted OLiMnCr2 tetrahedra that share corners with four OLiTiCr2 tetrahedra and corners with five OLiMnCr2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two Mn2+ atoms to form distorted OLiMn2Cr tetrahedra that share corners with four OLiTiMnCr tetrahedra and corners with two equivalent OLiTiMn2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom to form distorted OLiTiMnCr trigonal pyramids that share corners with four OLiTiCr2 tetrahedra, edges with two OLiTiMnCr tetrahedra, and an edgeedge with one OLiMnCr2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom to form distorted OLiTiMnCr tetrahedra that share corners with three OLiTiCr2 tetrahedra, a cornercorner with one OLiTiMnCr trigonal pyramid, an edgeedge with one OLiTiCr2 tetrahedra, and edges with two OLiTiMnCr trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+4.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom to form distorted OLiTiMnCr tetrahedra that share corners with three OLiMn2Cr tetrahedra, corners with two OLiMnCr2 trigonal pyramids, an edgeedge with one OLiTiMnCr tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom to form distorted OLiTiMnCr tetrahedra that share corners with three OLiMn2Cr tetrahedra, corners with two OLiMnCr2 trigonal pyramids, an edgeedge with one OLiTiMnCr tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, and two Mn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn2+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with four OLiMn2Cr tetrahedra, a cornercorner with one OLiMnCr2 trigonal pyramid, and edges with two OLiTiMnCr tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn3Cr2O16 by Materials Project

Li4Ti3Cr2Mn3O16 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 CrO6 octahedra, corners with four TiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–O bond distances ranging from 1.79–2.00 Å. In the third 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 1.80–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four MnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are three shorter (1.98 Å) and one longer (2.03 Å) Li–O bond lengths. 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 CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 2.02–2.10 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.13 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are two shorter (1.92 Å) and four longer (2.11 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.97–2.06 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr5+ atom to form distorted OLiTi2Cr tetrahedra that share corners with two equivalent OLiTi2Mn tetrahedra, corners with three OLiTiMnCr trigonal pyramids, and edges with three OLiTiMnCr trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with five OLiTi2Mn tetrahedra, an edgeedge with one OLiTi2Cr tetrahedra, and edges with two OLiTiMnCr trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent OLiTi2Cr tetrahedra and corners with seven OLiTi2Mn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn2+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with four OLiTiMnCr tetrahedra and corners with three equivalent OLiTiMn2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom to form distorted OLiTiMnCr trigonal pyramids that share corners with three OLiTi2Cr tetrahedra, corners with two OLiTiMnCr trigonal pyramids, an edgeedge with one OLiTi2Cr tetrahedra, and edges with two OLiTiMnCr trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom to form distorted OLiTiMnCr trigonal pyramids that share corners with three OLiTi2Cr tetrahedra, corners with two OLiTiMnCr trigonal pyramids, an edgeedge with one OLiTi2Cr tetrahedra, and edges with two OLiTiMnCr trigonal pyramids. The O–Ti bond length is 1.95 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom to form distorted OLiTiMnCr tetrahedra that share corners with three OLiTiMn2 tetrahedra, a cornercorner with one OLiTi2Mn trigonal pyramid, an edgeedge with one OLiTiMnCr tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom to form distorted OLiTiMnCr tetrahedra that share corners with three OLiTiMn2 tetrahedra, a cornercorner with one OLiTi2Mn trigonal pyramid, an edgeedge with one OLiTiMnCr tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn2+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with four OLiTi2Cr tetrahedra, corners with two OLiTiMnCr trigonal pyramids, and edges with two OLiTiMnCr tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Mn2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr5+, and one Mn2+ atom. The O–Ti bond length is 1.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4MnCr4O18 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 Li4Ti2Mn4Cr3O18 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↗