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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Cu4TeO8 by Materials Project

Li3Cu4TeO8 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 distorted LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are two shorter (2.02 Å) and four longer (2.63 Å) Li–O bond lengths. There are three inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shorter (2.03 Å) and four longer (2.30 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Cu–O bond distances ranging from 1.97–2.53 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shorter (1.97 Å) and four longer (2.36 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There is two shorter (1.95 Å) and four longer (1.99 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Cu+1.75+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, three Cu+1.75+, and one Te6+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Cu+1.75+ atoms to form distorted corner-sharing OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuTeO4 by Materials Project

LiCuTeO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent CuO4 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 2.00–2.38 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are two shorter (1.99 Å) and two longer (2.07 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO4 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 1.91–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2CuTe tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu1+, and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cu3(TeO5)2 by Materials Project

Li5Cu3(TeO5)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Li–O bond distances ranging from 2.12–2.55 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 2.00–2.63 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.61 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.53 Å. Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent LiO6 pentagonal pyramids, an edgeedge with one TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of Te–O bond distances ranging from 1.90–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Cu+1.67+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Cu+1.67+, and one Te5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Te5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Cu+1.67+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cu+1.67+, and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cu3TeO8 by Materials Project

Li4Cu3TeO8 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (2.08 Å) and two longer (2.31 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are two shorter (1.99 Å) and four longer (2.21 Å) Cu–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cu2+ atoms to form OLi3Cu3 octahedra that share corners with six equivalent OLi3Cu3 octahedra and edges with twelve equivalent OLi3Cu2Te octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Te6+ atom to form OLi3Cu2Te octahedra that share corners with six equivalent OLi3Cu2Te octahedra and edges with twelve OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu(TeO3)4 by Materials Project

Li3Cu(TeO3)4 is pyrite-derived structured and 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. Cu1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–1.99 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 corners with three LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Te–O bond distances ranging from 2.07–2.33 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with three LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Te–O bond distances ranging from 2.02–2.43 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Te–O bond distances ranging from 1.94–2.02 Å. In the fourth Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Te–O bond distances ranging from 1.92–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te5+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Te5+ atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cu1+, and two Te5+ atoms to form distorted corner-sharing OLiCuTe2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms.

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↗