Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “TeO6”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn3Cu10(TeO6)6 by Materials Project

Cu10Zn3(TeO6)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cu–O bond distances ranging from 1.87–2.42 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Cu–O bond distances ranging from 1.95–2.20 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of Cu–O bond distances ranging from 1.91–2.22 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of Cu–O bond distances ranging from 1.98–2.13 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TeO6 octahedra, corners with four CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TeO6 octahedra, corners with four CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Cu–O bond distances ranging from 1.90–2.10 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of Cu–O bond distances ranging from 2.01–2.09 Å. In the ninth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cu–O bond distances ranging from 1.90–2.30 Å. In the tenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Cu–O bond distances ranging from 1.88–2.38 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four TeO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.64 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.61 Å. There are six inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of Te–O bond distances ranging from 1.92–2.07 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CuO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Te–O bond distances ranging from 1.89–2.07 Å. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded to two Cu3+, one Zn2+, and one Te6+ atom to form distorted corner-sharing OZnCu2Te tetrahedra. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted edge-sharing OCu3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted corner-sharing OCu3Te tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu3+ and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-second O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted OCu3Te tetrahedra that share a cornercorner with one OZnCu2Te tetrahedra and an edgeedge with one OCu3Te tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cu3+ and one Te6+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Cu3+ and one Te6+ atom. In the thirty-first O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cu5(TeO6)2 by Materials Project

Li5Cu5(TeO6)2 crystallizes in the monoclinic C2 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 a cornercorner with one LiO6 octahedra, corners with two TeO6 octahedra, corners with three CuO6 octahedra, edges with two TeO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TeO6 octahedra, corners with three CuO6 octahedra, edges with two TeO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Li–O bond distances ranging from 2.13–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Li–O bond distances ranging from 2.06–2.50 Å. There are four inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Cu–O bond distances ranging from 2.09–2.57 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.13 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–25°. There are a spread of Cu–O bond distances ranging from 2.08–2.59 Å. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Cu–O bond distances ranging from 2.07–2.60 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Te–O bond distances ranging from 1.96–1.98 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There is two shorter (1.97 Å) and four longer (1.98 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu+1.80+, and one Te5+ atom to form distorted OLi3CuTe trigonal bipyramids that share corners with eight OLi2Cu3Te octahedra, a cornercorner with one OLi3CuTe trigonal bipyramid, edges with six OLi3Cu2Te octahedra, and edges with two OLi3CuTe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–82°. In the second O2- site, O2- is bonded to two Li1+, three Cu+1.80+, and one Te5+ atom to form distorted OLi2Cu3Te octahedra that share corners with four OLi2Cu3Te octahedra, corners with four OLi3CuTe trigonal bipyramids, edges with seven OLi2Cu3Te octahedra, and edges with three equivalent OLi2Cu2Te trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to three Li1+, two Cu+1.80+, and one Te5+ atom to form distorted OLi3Cu2Te octahedra that share corners with four OLi2Cu3Te octahedra, corners with four OLi3CuTe trigonal bipyramids, edges with seven OLi2Cu3Te octahedra, and edges with three equivalent OLi3CuTe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to two Li1+, two Cu+1.80+, and one Te5+ atom to form distorted OLi2Cu2Te trigonal bipyramids that share corners with eight OLi2Cu3Te octahedra, a cornercorner with one OLi2Cu2Te trigonal bipyramid, edges with six OLi2Cu3Te octahedra, and edges with two OLi3CuTe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–82°. In the fifth O2- site, O2- is bonded to three Li1+, two Cu+1.80+, and one Te5+ atom to form OLi3Cu2Te octahedra that share corners with four OLi2Cu3Te octahedra, corners with four OLi3CuTe trigonal bipyramids, edges with seven OLi2Cu3Te octahedra, and edges with three equivalent OLi3CuTe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded to two Li1+, three Cu+1.80+, and one Te5+ atom to form distorted OLi2Cu3Te octahedra that share corners with four OLi2Cu3Te octahedra, corners with four OLi3CuTe trigonal bipyramids, edges with seven OLi2Cu3Te octahedra, and edges with three equivalent OLi2Cu2Te trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4Cu5(TeO6)3 by Materials Project

Cu5Zn4(TeO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent TeO6 octahedra, corners with three equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cu–O bond distances ranging from 1.92–2.55 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent TeO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cu–O bond distances ranging from 2.03–2.17 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four CuO6 octahedra, corners with four TeO6 octahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three CuO6 octahedra, corners with three equivalent TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, an edgeedge with one TeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–75°. There are a spread of Zn–O bond distances ranging from 1.94–2.24 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent ZnO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.94–2.05 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with two equivalent ZnO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There is two shorter (1.96 Å) and four longer (1.98 Å) Te–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, two equivalent Zn2+, and one Te6+ atom. In the second O2- site, O2- is bonded to two Cu2+, one Zn2+, and one Te6+ atom to form distorted OZnCu2Te trigonal pyramids that share corners with four OZn2CuTe tetrahedra, a cornercorner with one OZnCu2Te trigonal pyramid, and edges with two OCu3Te tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, two equivalent Zn2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to one Cu2+, two Zn2+, and one Te6+ atom to form distorted OZn2CuTe tetrahedra that share corners with three OZn2CuTe tetrahedra, a cornercorner with one OZnCu2Te trigonal pyramid, and an edgeedge with one OZnCu2Te trigonal pyramid. In the seventh O2- site, O2- is bonded to two Cu2+, one Zn2+, and one Te6+ atom to form distorted OZnCu2Te tetrahedra that share corners with three OZn2CuTe tetrahedra, corners with two equivalent OZnCu2Te trigonal pyramids, and an edgeedge with one OCu3Te tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded to three Cu2+ and one Te6+ atom to form a mixture of distorted corner and edge-sharing OCu3Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Zr3Nb(TeO6)4 by Materials Project

Li7Zr3Nb(TeO6)4 is Marcasite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (1.98 Å) and three longer (2.56 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (1.97 Å) and three longer (2.61 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.62 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.35 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (2.00 Å) and three longer (2.57 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.36 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.35 Å) Li–O bond lengths. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are three shorter (2.10 Å) and three longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are three shorter (2.10 Å) and three longer (2.13 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are three shorter (2.11 Å) and three longer (2.13 Å) Zr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are three shorter (1.99 Å) and three longer (2.04 Å) Nb–O bond lengths. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.93 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.93 Å) and three longer (1.97 Å) Te–O bond length. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There is three shorter (1.93 Å) and three longer (1.95 Å) Te–O bond length. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.94 Å) and three longer (1.96 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrMg2(TeO6)2 by Materials Project

Ba3SrMg2(TeO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are six shorter (2.89 Å) and six longer (2.92 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are nine shorter (2.89 Å) and three longer (2.90 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.90 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are six shorter (2.87 Å) and six longer (2.89 Å) Sr–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–O bond lengths are 2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.13 Å) and three longer (2.14 Å) Mg–O bond lengths. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one Mg2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Mg2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Mg2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4VFe(TeO6)2 by Materials Project

Li4VFe(TeO6)2 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 1.97–2.48 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 1.97–2.40 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 VO6 octahedra, edges with three TeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of V–O bond distances ranging from 1.78–2.07 Å. Fe3+ 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 37–63°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are two 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 FeO6 octahedra, corners with four equivalent VO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Te–O bond distances ranging from 1.90–2.08 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Te–O bond distances ranging from 1.90–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V5+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2VTe tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted OLi2FeTe tetrahedra that share corners with five OLi2VTe tetrahedra, a cornercorner with one OLi2FeTe trigonal pyramid, and an edgeedge with one OLi2FeTe trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Te6+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2FeTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted OLi2FeTe tetrahedra that share corners with three OLi2VTe tetrahedra, corners with three equivalent OLi2FeTe trigonal pyramids, and an edgeedge with one OLi2FeTe tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted OLi2FeTe tetrahedra that share corners with three OLi2VTe tetrahedra, a cornercorner with one OLi2FeTe trigonal pyramid, and edges with two OLi2VTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CrBi(TeO6)2 by Materials Project

Li4CrBi(TeO6)2 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 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.68 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 1.98–2.47 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent BiO6 octahedra, edges with three TeO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the fourth 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 1.94–2.49 Å. Cr5+ is bonded to six O2- atoms to form CrO6 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 35–66°. There are a spread of Cr–O bond distances ranging from 2.00–2.12 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Bi–O bond distances ranging from 2.09–2.18 Å. There are two 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 CrO6 octahedra, corners with four equivalent BiO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te6+ atom to form distorted corner-sharing OLi2CrTe trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr5+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one Te6+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Bi3+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2BiTe tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te6+ atom to form distorted OLi2CrTe tetrahedra that share a cornercorner with one OLi2BiTe tetrahedra, corners with two equivalent OLi2CrTe trigonal pyramids, and an edgeedge with one OLi2BiTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Bi2(TeO6)3 by Materials Project

Ba6Bi2(TeO6)3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent BiO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.24 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent BiO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.26 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six TeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.30–2.33 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is two shorter (1.91 Å) and four longer (1.99 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Bi3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Bi3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu3(TeO6)2 by Materials Project

Cu3Zn3(TeO6)2 is Hausmannite-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Cu–O bond distances ranging from 1.94–2.39 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zn–O bond distances ranging from 2.05–2.35 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with three equivalent ZnO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is three shorter (1.97 Å) and three longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+, two equivalent Zn2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu2+, one Zn2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Cu3(TeO6)2 by Materials Project

Co3Cu3(TeO6)2 is Hausmannite-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are four shorter (2.06 Å) and two longer (2.29 Å) Co–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Cu–O bond distances ranging from 1.94–2.37 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CuO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.97 Å) and three longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co+3.33+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co+3.33+, two equivalent Cu2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Zn3(TeO6)2 by Materials Project

Ca3Te2(ZnO4)3 is Ilmenite-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with four equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ca–O bond distances ranging from 2.27–2.48 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and edges with four equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Zn–O bond distances ranging from 2.05–2.33 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, corners with three equivalent ZnO6 pentagonal pyramids, edges with three equivalent CaO6 pentagonal pyramids, and edges with three equivalent ZnO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two equivalent Zn2+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OCaZn2Te trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Zn2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3ZrNb(TeO6)2 by Materials Project

Li3ZrNb(TeO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.64 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 2.00–2.43 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.51 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Zr–O bond distances ranging from 2.06–2.17 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. There are two 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 NbO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Zr4+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Zr4+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Nb5+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2NbTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4ZrNb(TeO6)2 by Materials Project

Li4ZrNb(TeO6)2 is pyrite-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 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.55 Å. In the third 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 2.00–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.51 Å. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Zr–O bond distances ranging from 2.06–2.16 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.12 Å. There are two 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 NbO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Te–O bond distances ranging from 1.92–2.02 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Te–O bond distances ranging from 1.99–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr3+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4FeBi(TeO6)2 by Materials Project

Li4FeBi(TeO6)2 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 2.02–2.37 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 1.95–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.48 Å. In the fourth 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 2.00–2.47 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Bi–O bond distances ranging from 2.10–2.17 Å. There are two 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 BiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Te–O bond distances ranging from 1.92–1.99 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 and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Te–O bond distances ranging from 1.91–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Bi5+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2BiTe tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted OLi2FeTe tetrahedra that share a cornercorner with one OLi2BiTe tetrahedra, corners with two equivalent OLi2FeTe trigonal pyramids, and an edgeedge with one OLi2BiTe tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi5+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CrSb(TeO6)2 by Materials Project

Li4CrSb(TeO6)2 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 1.93–2.50 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 1.95–2.42 Å. In the third 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 1.99–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.61 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Sb5+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OLi2SbTe tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form distorted corner-sharing OLi2CrTe tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb5+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb5+, and one Te5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb5+, and one Te5+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr5+, and one Te5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb5+, and one Te5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OLi2CrTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Co2(TeO6)2 by Materials Project

Ca3Co2(TeO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.78 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Co–O bond distances ranging from 1.91–2.22 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of Co–O bond distances ranging from 1.85–2.23 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co4+, and one Te5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Co4+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OCa2CoTe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one Co4+, and one Te5+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Co4+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OCa2CoTe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co4+, and one Te5+ atom. In the ninth O2- site, O2- is bonded in a T-shaped geometry to one Ca2+, one Co4+, and one Te5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co4+, and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Co3(TeO6)2 by Materials Project

Mn3Co3(TeO6)2 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.39 Å. Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with four equivalent CoO6 pentagonal pyramids, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Co–O bond distances ranging from 2.07–2.36 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 pentagonal pyramids and edges with three equivalent CoO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 pentagonal pyramids and edges with three equivalent CoO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Co+3.33+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five equivalent OMn2CoTe tetrahedra, corners with five equivalent OMnCo2Te trigonal pyramids, and edges with three OMnCo2Te tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+, one Co+3.33+, and one Te4+ atom. In the third O2- site, O2- is bonded to one Mn2+, two equivalent Co+3.33+, and one Te4+ atom to form distorted OMnCo2Te trigonal pyramids that share corners with seven OMnCo2Te tetrahedra, corners with four equivalent OMnCo2Te trigonal pyramids, and an edgeedge with one OMn2CoTe tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mn2+, one Co+3.33+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OMn2CoTe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4NbCr(TeO6)2 by Materials Project

Li4NbCr(TeO6)2 is pyrite-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 1.94–2.51 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 1.95–2.47 Å. In the third 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 1.99–2.33 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Te–O bond distances ranging from 1.91–2.00 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form distorted corner-sharing OLi2CrTe tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr5+, and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form a mixture of distorted corner and edge-sharing OLi2CrTe tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form a mixture of distorted corner and edge-sharing OLi2CrTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom.

36 MATERIALS SCIENCE↗