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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Ti2Cr3Ni3O16 by Materials Project

Li4Ti2Cr3Ni3O16 is Hausmannite-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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.93–2.01 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 NiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.79–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 1.82–1.95 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 NiO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–O bond distances ranging from 1.89–2.17 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 NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.84–2.08 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 NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.85–2.08 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 NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–O bond distances ranging from 1.87–2.02 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 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 55–56°. There are a spread of Ni–O bond distances ranging from 2.00–2.09 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 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 NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 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 NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ni–O bond distances ranging from 1.91–2.19 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 Cr+4.67+, and one Ni2+ 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 four OLiCr2Ni tetrahedra and edges with two OLiTiCrNi tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.67+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+4.67+, and one Ni2+ atom to form corner-sharing OLiCr2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two Ni2+ atoms to form corner-sharing OLiCrNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom to form distorted OLiTiCrNi tetrahedra that share corners with four OLiTiCr2 tetrahedra and edges with two OLiTiCrNi tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom to form distorted OLiTiCrNi tetrahedra that share corners with four OLiTiCr2 tetrahedra and edges with two OLiTiCrNi tetrahedra. 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 rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom. 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 Ni2+ 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 Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Ni2+ atoms to form distorted corner-sharing OLiTiNi2 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 Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Cr3(NiO8)2 by Materials Project

Li4Ti3Cr3(NiO8)2 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 NiO6 octahedra, corners with four TiO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.96–2.02 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 1.78–1.97 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 1.78–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four CrO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.95–2.00 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 NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 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 NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.90–2.02 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 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 51–55°. There are a spread of Ni–O bond distances ranging from 2.10–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ni–O bond distances ranging from 2.09–2.18 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 Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni tetrahedra that share corners with four OLiTi2Cr tetrahedra, a cornercorner with one OLiCr2Ni trigonal pyramid, and edges with two equivalent OLiTiCrNi 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 OLiTi2Cr tetrahedra that share corners with six OLiTi2Ni tetrahedra and a cornercorner with one OLiCr2Ni trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr4+ atoms to form distorted OLiTiCr2 tetrahedra that share corners with six OLiTiCrNi tetrahedra and an edgeedge with one OLiCr2Ni trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr4+, and one Ni2+ atom to form distorted OLiTiCrNi tetrahedra that share corners with four OLiTi2Ni tetrahedra, a cornercorner with one OLiCr2Ni trigonal pyramid, and edges with two OLiTi2Ni tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Ni2+ atom to form distorted OLiCr2Ni trigonal pyramids that share corners with eight OLiTiCrNi tetrahedra and an edgeedge with one OLiTiCr2 tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr4+, and one Ni2+ atom to form distorted OLiTiCrNi tetrahedra that share corners with four OLiTiCrNi tetrahedra, a cornercorner with one OLiCr2Ni trigonal pyramid, and edges with two OLiTiCrNi tetrahedra. 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 distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr4+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Ni2+ atom to form distorted OLiCr2Ni tetrahedra that share corners with four OLiTiCrNi tetrahedra, corners with two equivalent OLiCr2Ni trigonal pyramids, and edges with two equivalent OLiTiCrNi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4Cr4NiO18 by Materials Project

Li4Ti4Cr4NiO18 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent NiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–70°. There are a spread of Li–O bond distances ranging from 2.10–2.14 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 2.15–2.44 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 three equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CrO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.15 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.93–2.02 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent NiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are four shorter (1.93 Å) and two longer (2.30 Å) Ni–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cr+3.50+, and two equivalent Ni2+ atoms to form OLi2CrNi2 square pyramids that share corners with two equivalent OLi2CrNi2 square pyramids, a cornercorner with one OLi2Cr3 trigonal bipyramid, and edges with three equivalent OLi2CrNi2 square pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr+3.50+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the seventh 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 OLi2Cr3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.50+ atoms to form distorted OLi2Cr3 trigonal bipyramids that share a cornercorner with one OLi2CrNi2 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Cr+3.50+ atom.

36 MATERIALS SCIENCE↗