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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2TeO4 by Materials Project

Li2TeO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 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 six equivalent LiO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Te–O bond distances ranging from 1.87–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Te6+ atoms to form distorted OLi2Te2 trigonal pyramids that share corners with six equivalent OLi3Te tetrahedra, corners with six equivalent OLi2Te2 trigonal pyramids, edges with two equivalent OLi3Te tetrahedra, and an edgeedge with one OLi2Te2 trigonal pyramid. In the second O2- site, O2- is bonded to three Li1+ and one Te6+ atom to form distorted OLi3Te tetrahedra that share corners with six equivalent OLi3Te tetrahedra, corners with six equivalent OLi2Te2 trigonal pyramids, an edgeedge with one OLi3Te tetrahedra, and edges with two equivalent OLi2Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TeO3 by Materials Project

Li2TeO3 is Clathrate-derived structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Li2TeO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Te4+ atom to form distorted edge-sharing OLi3Te trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TeO5 by Materials Project

Li4TeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.31 Å. In the third Li1+ site, Li1+ is bonded in a 12-coordinate geometry to two equivalent Li1+, two equivalent Te6+, and eight O2- atoms. Both Li–Li bond lengths are 2.38 Å. Both Li–Te bond lengths are 2.37 Å. There are a spread of Li–O bond distances ranging from 2.17–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Li1+ and two O2- atoms. There are one shorter (1.83 Å) and one longer (2.40 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.28 Å) Li–O bond lengths. Te6+ is bonded in a 2-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.81 Å) and one longer (2.01 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TeO3 by Materials Project

Li2TeO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Li2TeO3 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OLi3Te trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8TeO6 by Materials Project

Li8TeO6 crystallizes in the triclinic P-1 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 two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.57 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are two shorter (2.22 Å) and four longer (2.23 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Te2O9 by Materials Project

Li8Te2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent TeO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO5 square pyramids, edges with two TeO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.09–2.39 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three TeO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with three TeO6 octahedra, corners with four LiO5 square pyramids, edges with two equivalent TeO6 octahedra, edges with three LiO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one TeO6 octahedra, corners with eight LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three TeO6 octahedra, corners with six LiO5 square pyramids, edges with two LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one TeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, edges with three LiO6 octahedra, edges with three TeO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three TeO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO5 square pyramids, edges with two TeO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–O bond distances ranging from 2.11–2.31 Å. In the sixteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent TeO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 1.96–2.37 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three LiO5 square pyramids, an edgeedge with one TeO6 octahedra, edges with three LiO6 octahedra, and edges with eight LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Te–O bond distances ranging from 1.94–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with three TeO6 octahedra, corners with three LiO5 square pyramids, edges with two LiO6 octahedra, and edges with ten LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Te–O bond distances ranging from 1.94–2.48 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with five LiO5 square pyramids, an edgeedge with one TeO6 octahedra, edges with two LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Te–O bond distances ranging from 1.95–2.55 Å. In the fourth Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TeO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There is two shorter (1.96 Å) and four longer (1.97 Å) Te–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the second O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 6–23°. In the third O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 8–23°. In the fourth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the fifth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. In the sixth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 8–19°. In the seventh O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form distorted OLi4Te2 octahedra that share corners with five OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–23°. In the ninth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the tenth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form distorted OLi4Te2 octahedra that share corners with five OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with five OLi5Te octahedra and edges with ten OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with two OLi5Te octahedra and edges with eleven OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi5Te octahedra and edges with eleven OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the seventeenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi4Te2 octahedra and edges with nine OLi5Te octahedra. The corner-sharing

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6TeO6 by Materials Project

Li6(TeO6) crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to five equivalent O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one TeO6 octahedra, corners with eight equivalent LiO5 square pyramids, edges with two equivalent TeO6 octahedra, and edges with six equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO5 square pyramids and edges with twelve equivalent LiO5 square pyramids. All Te–O bond lengths are 1.96 Å. O2- is bonded to five equivalent Li1+ and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 0–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TeO3 by Materials Project

Li2TeO3 is Clathrate-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Li2TeO3 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Te–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗