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DOE OSTI2020

Materials Data on Li3Co3TeO8 by Materials Project

Li3Co3TeO8 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 CoO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are four shorter (2.16 Å) and two longer (2.37 Å) Li–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 2.10–2.17 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are two shorter (1.92 Å) and four longer (2.15 Å) Co–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 CoO6 octahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve OLi2Co2Te square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two Co3+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with nine OLi2Co2Te square pyramids, edges with four equivalent OLi3Co3 octahedra, and edges with four OLi2Co2Te square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Co3+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with nine OLi2Co2Te square pyramids, edges with four equivalent OLi3Co3 octahedra, and edges with four equivalent OLi2Co2Te square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Co5Te3O16 by Materials Project

Li4Co5Te3O16 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 distorted LiO4 trigonal pyramids that share corners with four TeO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Li–O bond distances ranging from 1.96–2.30 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 1.79–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with five TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. There are five inequivalent Co+3.20+ sites. In the first Co+3.20+ site, Co+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.50 Å. In the second Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Co–O bond distances ranging from 2.07–2.17 Å. In the third Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four TeO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Co–O bond distances ranging from 2.01–2.54 Å. In the fourth Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent TeO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.10–2.19 Å. In the fifth Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent TeO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.19 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–O bond distances ranging from 1.98–2.13 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–2.01 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+, two Co+3.20+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Co+3.20+, and two Te4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+3.20+, and two Te4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co+3.20+, and two Te4+ atoms to form a mixture of distorted corner and edge-sharing OLiCoTe2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Co+3.20+, and one Te4+ atom to form distorted OLiCo2Te tetrahedra that share corners with two equivalent OLiCo3 tetrahedra and corners with two OLiCo2Te trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.20+, and one Te4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Co+3.20+, and one Te4+ atom to form distorted OLiCo2Te tetrahedra that share a cornercorner with one OLiCo2Te tetrahedra, corners with five OLiCoTe2 trigonal pyramids, and an edgeedge with one OLiCo2Te tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Co+3.20+, and one Te4+ atom to form distorted OLiCo2Te tetrahedra that share a cornercorner with one OLiCo2Te tetrahedra, corners with five OLiCoTe2 trigonal pyramids, and an edgeedge with one OLiCo2Te tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+3.20+, and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.20+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.20+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.20+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.20+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Co+3.20+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OLiCo2Te trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Co+3.20+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two Co+3.20+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OLiCo2Te trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Co3TeO8 by Materials Project

Li2Co3TeO8 is Spinel-derived structured and crystallizes in the monoclinic Cc 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three CoO6 octahedra, corners with three equivalent TeO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.88–2.02 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.85–2.19 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.95–2.18 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.95–2.20 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra, corners with six LiO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+ and three Co+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co+3.33+, and one Te4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4CoTeO6 by Materials Project

Li4CoTeO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.11–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Co–O bond distances ranging from 2.09–2.15 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Co4+, and one Te4+ atom to form a mixture of edge and corner-sharing OLi4CoTe octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the second O2- site, O2- is bonded to four Li1+, one Co4+, and one Te4+ atom to form a mixture of edge and corner-sharing OLi4CoTe octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to four Li1+, one Co4+, and one Te4+ atom to form a mixture of edge and corner-sharing OLi4CoTe octahedra. The corner-sharing octahedra tilt angles range from 2–8°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Co3TeO8 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 Li3Co4TeO8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Co3TeO8 by Materials Project

Li2Co3TeO8 crystallizes in the triclinic P-1 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 CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are four shorter (2.21 Å) and two longer (2.28 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 CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.15 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Co–O bond distances ranging from 2.10–2.13 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Co–O bond distances ranging from 1.96–2.14 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with four LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form OLi2Co3 square pyramids that share corners with five equivalent OLi2Co3 square pyramids and edges with four equivalent OLi2Co2Te square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, two Co+3.33+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with five equivalent OLi2Co2Te square pyramids and edges with four equivalent OLi2Co3 square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Co3TeO8 by Materials Project

36 MATERIALS SCIENCE↗