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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5Cu3(SbO5)2 by Materials Project

Li5Cu3(SbO5)2 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 to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent SbO6 octahedra, corners with three equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–28°. There are a spread of Li–O bond distances ranging from 2.01–2.71 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 equivalent CuO6 octahedra, corners with three equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.16 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Cu–O bond distances ranging from 2.05–2.66 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one SbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Sb–O bond distances ranging from 1.98–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two equivalent Cu+1.67+, and one Sb5+ atom to form distorted OLi2Cu2Sb trigonal bipyramids that share corners with nine OLi2Cu3Sb octahedra, edges with seven OLi2Cu3Sb octahedra, and an edgeedge with one OLi2Cu2Sb trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–82°. In the second O2- site, O2- is bonded to two equivalent Li1+, three Cu+1.67+, and one Sb5+ atom to form distorted OLi2Cu3Sb octahedra that share corners with five OLi2Cu3Sb octahedra, corners with three equivalent OLi2Cu2Sb trigonal bipyramids, edges with eight OLi2Cu3Sb octahedra, and edges with two equivalent OLi2Cu2Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Sb5+ atoms to form distorted OLi4Sb2 octahedra that share corners with five OLi2Cu3Sb octahedra, a cornercorner with one OLi2Cu2Sb trigonal bipyramid, edges with ten OLi2Cu3Sb octahedra, and edges with two equivalent OLi2Cu2Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–14°. In the fourth O2- site, O2- is bonded to three Li1+, two Cu+1.67+, and one Sb5+ atom to form distorted OLi3Cu2Sb octahedra that share corners with five OLi2Cu3Sb octahedra, corners with three equivalent OLi2Cu2Sb trigonal bipyramids, edges with nine OLi2Cu3Sb octahedra, and an edgeedge with one OLi2Cu2Sb trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O2- site, O2- is bonded to four Li1+, one Cu+1.67+, and one Sb5+ atom to form OLi4CuSb octahedra that share corners with four OLi2Cu3Sb octahedra, corners with two equivalent OLi2Cu2Sb trigonal bipyramids, edges with ten OLi2Cu3Sb octahedra, and edges with two equivalent OLi2Cu2Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cu5(SbO6)2 by Materials Project

Li5Cu5(SbO6)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 SbO6 octahedra, corners with three CuO6 octahedra, edges with two SbO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Li–O bond distances ranging from 2.08–2.42 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 SbO6 octahedra, corners with three CuO6 octahedra, edges with two SbO6 octahedra, edges with three CuO6 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 2.06–2.42 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 SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 2.03–2.46 Å. There are four inequivalent Cu+1.80+ sites. In the first 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 1.96–2.12 Å. In the second 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 SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Cu–O bond distances ranging from 2.00–2.58 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 SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Cu–O bond distances ranging from 2.03–2.54 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 CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Cu–O bond distances ranging from 2.02–2.60 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 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 5–11°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 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 7–8°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu+1.80+, and one Sb5+ atom to form distorted OLi3CuSb trigonal bipyramids that share corners with eight OLi3Cu2Sb octahedra, a cornercorner with one OLi3CuSb trigonal bipyramid, edges with six OLi3Cu2Sb octahedra, and edges with two OLi3CuSb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–81°. In the second O2- site, O2- is bonded to three Li1+, two Cu+1.80+, and one Sb5+ atom to form OLi3Cu2Sb octahedra that share corners with four OLi3Cu2Sb octahedra, corners with four OLi3CuSb trigonal bipyramids, edges with seven OLi3Cu2Sb octahedra, and edges with three equivalent OLi3CuSb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to two Li1+, two Cu+1.80+, and one Sb5+ atom to form distorted OLi2Cu2Sb trigonal bipyramids that share corners with eight OLi3Cu2Sb octahedra, a cornercorner with one OLi2Cu2Sb trigonal bipyramid, edges with six OLi2Cu3Sb octahedra, and edges with two OLi3CuSb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–81°. In the fourth O2- site, O2- is bonded to three Li1+, two Cu+1.80+, and one Sb5+ atom to form distorted OLi3Cu2Sb octahedra that share corners with four OLi3Cu2Sb octahedra, corners with four OLi3CuSb trigonal bipyramids, edges with seven OLi3Cu2Sb octahedra, and edges with three equivalent OLi3CuSb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to two Li1+, three Cu+1.80+, and one Sb5+ atom to form distorted OLi2Cu3Sb octahedra that share corners with four OLi3Cu2Sb octahedra, corners with four OLi3CuSb trigonal bipyramids, edges with seven OLi3Cu2Sb octahedra, and edges with three equivalent OLi2Cu2Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to two Li1+, three Cu+1.80+, and one Sb5+ atom to form distorted OLi2Cu3Sb octahedra that share corners with four OLi3Cu2Sb octahedra, corners with four OLi3CuSb trigonal bipyramids, edges with seven OLi3Cu2Sb octahedra, and edges with three equivalent OLi2Cu2Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cu3SbO8 by Materials Project

Li4Cu3SbO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SbO6 octahedra, edges with six LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.22 Å) and four longer (2.24 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are four shorter (2.10 Å) and two longer (2.28 Å) Li–O bond lengths. In the third 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 SbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are four shorter (2.10 Å) and two longer (2.27 Å) Li–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.99–2.16 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are two shorter (1.99 Å) and four longer (2.16 Å) Cu–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sb–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Cu+2.33+ atoms to form OLi3Cu3 octahedra that share corners with six equivalent OLi3Cu3 octahedra and edges with twelve OLi3Cu2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two Cu+2.33+, and one Sb5+ atom to form OLi3Cu2Sb octahedra that share corners with six equivalent OLi3Cu2Sb octahedra and edges with twelve OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Cu+2.33+, and one Sb5+ atom to form OLi3Cu2Sb octahedra that share corners with six equivalent OLi3Cu2Sb octahedra and edges with twelve OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuSbO5 by Materials Project

Li3CuSbO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two SbO6 octahedra, an edgeedge with one CuO6 octahedra, edges with three SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Li–O bond distances ranging from 1.96–2.66 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two LiO6 octahedra, corners with three SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four LiO6 octahedra, an edgeedge with one CuO6 octahedra, edges with four SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with three SbO6 octahedra, edges with four CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Li–O bond distances ranging from 2.05–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two LiO6 octahedra, corners with three SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with three CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two SbO6 octahedra, corners with three LiO6 octahedra, edges with two CuO6 octahedra, edges with three SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–23°. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. There are two 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 SbO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.64 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with three SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Cu–O bond distances ranging from 1.99–2.52 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one SbO6 octahedra, edges with three CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Sb–O bond distances ranging from 1.98–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two CuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form OLi3Cu2Sb octahedra that share corners with five OLi4CuSb octahedra and edges with eight OLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the third O2- site, O2- is bonded to four Li1+ and two Sb5+ atoms to form distorted OLi4Sb2 octahedra that share corners with five OLi4CuSb octahedra and edges with ten OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the fourth O2- site, O2- is bonded to four Li1+, one Cu2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to four Li1+, one Cu2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the sixth O2- site, O2- is bonded to five Li1+ and one Sb5+ atom to form OLi5Sb octahedra that share corners with four OLi4CuSb octahedra and edges with ten OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form distorted OLi3Cu2Sb octahedra that share corners with five OLi4CuSb octahedra and edges with nine OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eighth O2- site, O2- is bonded to four Li1+ and two Sb5+ atoms to form distorted OLi4Sb2 octahedra that share corners with five OLi3Cu2Sb octahedra and edges with ten OLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the ninth O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Cu2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu2SbO6 by Materials Project

Li3Cu2SbO6 crystallizes in the monoclinic C2/c 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 two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Li–O bond distances ranging from 2.09–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 2.03–2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.11 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Cu–O bond distances ranging from 1.99–2.49 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are two shorter (2.00 Å) and four longer (2.02 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuSbO4 by Materials Project

LiCuSbO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent CuO6 octahedra and corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.01 Å) and two longer (2.42 Å) Cu–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CuO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLiCu2Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu2+, and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CuSbO6 by Materials Project

Li4CuSbO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 1.97–2.58 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Cu–O bond distances ranging from 1.90–2.47 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Sb–O bond distances ranging from 1.96–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Cu3+, and one Sb5+ atom to form a mixture of corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to four Li1+, one Cu3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four Li1+, one Cu3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu4SbO8 by Materials Project

Li3Cu4SbO8 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 CuO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent SbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are four shorter (2.15 Å) and two longer (2.66 Å) Li–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent SbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.19 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Cu–O bond distances ranging from 2.00–2.56 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are four shorter (2.03 Å) and two longer (2.05 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Sb5+ atom to form distorted OLi3Cu2Sb octahedra that share corners with six equivalent OLi3Cu2Sb octahedra and edges with eight equivalent OLi2Cu3Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, three Cu2+, and one Sb5+ atom to form distorted OLi2Cu3Sb octahedra that share corners with six equivalent OLi2Cu3Sb octahedra and edges with eight OLi3Cu2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu2+ atoms.

36 MATERIALS SCIENCE↗