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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Fe3TeO8 by Materials Project

Li4Fe3TeO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.17 Å) and two longer (2.19 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.23–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (2.18 Å) and two longer (2.20 Å) Li–O bond lengths. There are two 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 six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Fe–O bond distances ranging from 2.06–2.11 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 six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (2.16 Å) and two longer (2.19 Å) Fe–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.17 Å) and two longer (2.19 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe+2.67+ atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi3Fe2Te octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two Fe+2.67+, and one Te4+ atom to form OLi3Fe2Te octahedra that share corners with six equivalent OLi3Fe2Te octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Fe+2.67+, and one Te4+ atom to form OLi3Fe2Te octahedra that share corners with six equivalent OLi3Fe2Te octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe3TeO8 by Materials Project

Li3Fe3TeO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (2.16 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are four shorter (2.20 Å) and two longer (2.37 Å) Li–O bond lengths. 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 six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.01 Å) and four longer (2.14 Å) Fe–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with six LiO6 octahedra and edges with six FeO6 octahedra. There is two shorter (1.94 Å) and four longer (1.97 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi2Fe2Te square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two Fe3+, and one Te4+ atom to form OLi2Fe2Te square pyramids that share corners with nine OLi2Fe2Te square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2Fe2Te square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Te4+ atom to form OLi2Fe2Te square pyramids that share corners with nine OLi2Fe2Te square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi2Fe2Te square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3TeO8 by Materials Project

Li2Fe3TeO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two 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 TeO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are one shorter (1.99 Å) and three longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent FeO6 octahedra, corners with three equivalent TeO6 octahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is one shorter (1.83 Å) and three longer (2.01 Å) Li–O bond length. Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Te–O bond lengths are 2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe+2.67+, and one Te6+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Fe+2.67+, and one Te6+ atom to form distorted OLiFe2Te trigonal pyramids that share corners with two equivalent OLiFe3 tetrahedra, corners with three OLiFe2Te trigonal pyramids, and edges with three OLiFe2Te trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.67+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent OLiFe3 tetrahedra, corners with three equivalent OLiFe2Te trigonal pyramids, and edges with three equivalent OLiFe2Te trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.67+ atoms to form corner-sharing OLiFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe(TeO4)3 by Materials Project

Li4Fe(TeO4)3 is Ilmenite-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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.56 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 1.98–2.49 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Te–O bond distances ranging from 2.00–2.07 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TeO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Te6+ atoms to form a mixture of distorted edge and corner-sharing OLi2Te2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Te6+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2FeTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3TeO8 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 Li4Fe3TeO12 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 Li4Fe3TeO8 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 Li4Fe(TeO4)3 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 Li2FeTeO6 by Materials Project

Li2FeTeO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2FeTeO6 sheet oriented in the (-1, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.75–2.32 Å. In the second Li site, Li is bonded in a distorted water-like geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.35–2.46 Å. Fe is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.69–2.54 Å. Te is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.24 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Fe atom. In the third O site, O is bonded in a 2-coordinate geometry to two Li and one Fe atom. In the fourth O site, O is bonded in a water-like geometry to two Li atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Li and one Fe atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3TeO8 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 Li2Fe3TeO8 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↗