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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Nb3Fe3(SbO8)2 by Materials Project

Li4Nb3Fe3(SbO8)2 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 four FeO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Li–O bond distances ranging from 2.07–2.21 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 1.95–2.09 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 1.89–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NbO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.89–2.15 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.22 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.15 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra and edges with four NbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.15–2.24 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.63 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.12 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 Nb5+, one Fe+2.33+, and one Sb3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe+2.33+, and one Sb3+ atom to form corner-sharing OLiFe2Sb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Fe+2.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Fe+2.33+ atoms to form distorted corner-sharing OLiNbFe2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two Nb5+, and one Fe+2.33+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe+2.33+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Fe+2.33+, and one Sb3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Fe+2.33+, and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe+2.33+, and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Sb3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one Fe+2.33+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one Fe+2.33+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Fe+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe+2.33+, and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe+2.33+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb2Fe3Sb3O16 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 Li4Nb2Fe3Sb3O16 by Materials Project

Li4Nb2Fe3Sb3O16 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 NbO6 octahedra, corners with four SbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 1.84–2.25 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two SbO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.84–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four FeO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Nb–O bond distances ranging from 1.97–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Nb–O bond distances ranging from 1.92–2.24 Å. There are three 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 NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Fe–O bond distances ranging from 2.07–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–O bond distances ranging from 2.09–2.27 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 2.09–2.28 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.06–2.40 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sb–O bond distances ranging from 2.12–2.52 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.13 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 Nb5+, one Fe3+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and two Sb3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb3+ atoms to form distorted corner-sharing OLiFeSb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb3+ atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent OLiNbFe2 tetrahedra and corners with four OLiNbFeSb trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Fe3+, and one Sb3+ atom to form distorted OLiNbFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra and an edgeedge with one OLiNbFeSb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Nb5+, one Fe3+, and one Sb3+ atom to form distorted OLiNbFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra and an edgeedge with one OLiNbFeSb tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Fe3+, and one Sb3+ atom to form distorted OLiNbFeSb trigonal pyramids that share corners with three OLiFe2Sb tetrahedra, a cornercorner with one OLiNbFeSb trigonal pyramid, an edgeedge with one OLiNbFe2 tetrahedra, and an edgeedge with one OLiNbFeSb trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one Fe3+, and one Sb3+ atom to form distorted OLiNbFeSb trigonal pyramids that share corners with three OLiFe2Sb tetrahedra, a cornercorner with one OLiNbFeSb trigonal pyramid, an edgeedge with one OLiNbFe2 tetrahedra, and an edgeedge with one OLiNbFeSb trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Fe3+ atoms to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent OLiFe2Sb tetrahedra, corners with two OLiNbFeSb trigonal pyramids, and edges with two OLiNbFeSb trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Fe3+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗