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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2CuSnO4 by Materials Project

Li2CuSnO4 crystallizes in the monoclinic P2/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 CuO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are two shorter (2.10 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 SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are four shorter (2.16 Å) and two longer (2.50 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are four shorter (2.03 Å) and two longer (2.50 Å) Cu–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are four shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu2+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLi3CuSn2 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 Sn4+ atom to form OLi3Cu2Sn octahedra that share corners with six equivalent OLi3Cu2Sn octahedra and edges with twelve OLi3CuSn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu4SnO8 by Materials Project

Li3Cu4SnO8 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 SnO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent SnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are four shorter (2.08 Å) and two longer (2.60 Å) Li–O bond lengths. There are three inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. There are two shorter (1.95 Å) and four longer (2.20 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. Sn4+ is bonded to six O2- atoms to form SnO6 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 9–15°. There are four shorter (2.07 Å) and two longer (2.15 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Cu+2.25+, and one Sn4+ atom to form distorted OLi3Cu2Sn octahedra that share corners with six equivalent OLi3Cu2Sn octahedra and edges with four equivalent OLi2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, three Cu+2.25+, and one Sn4+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cu+2.25+ atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with five equivalent OLi2Cu3 trigonal bipyramids and edges with four equivalent OLi3Cu2Sn octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSnO4 by Materials Project

Li2CuSnO4 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 six equivalent SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.12–2.55 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 CuO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are four shorter (2.02 Å) and two longer (2.51 Å) Cu–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu2+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLi3CuSn2 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 Sn4+ atom to form distorted OLi3Cu2Sn octahedra that share corners with six equivalent OLi3Cu2Sn octahedra and edges with twelve OLi3CuSn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cu5(SnO6)2 by Materials Project

Li5Cu5(SnO6)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 SnO6 octahedra, corners with three CuO6 octahedra, edges with two SnO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 1.99–2.45 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 SnO6 octahedra, corners with three CuO6 octahedra, edges with two SnO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Li–O bond distances ranging from 2.03–2.51 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 three equivalent CuO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. There are four inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ 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 SnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Cu–O bond distances ranging from 1.99–2.47 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.58 Å. In the third Cu+2.20+ site, Cu+2.20+ 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 SnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Cu–O bond distances ranging from 1.96–2.59 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 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 6–12°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 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 6–7°. There are four shorter (2.06 Å) and two longer (2.15 Å) Sn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Cu+2.20+, and one Sn4+ atom to form distorted OLi3Cu2Sn octahedra that share corners with five OLi3Cu2Sn octahedra, edges with eleven OLi3Cu2Sn octahedra, and an edgeedge with one OLi2Cu2Sn square pyramid. The corner-sharing octahedra tilt angles range from 3–11°. In the second O2- site, O2- is bonded to two Li1+, three Cu+2.20+, and one Sn4+ atom to form distorted OLi2Cu3Sn octahedra that share corners with five OLi3Cu2Sn octahedra, corners with two equivalent OLi2Cu2Sn square pyramids, edges with eight OLi3Cu2Sn octahedra, and edges with three equivalent OLi2Cu2Sn square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the third O2- site, O2- is bonded to three Li1+, two Cu+2.20+, and one Sn4+ atom to form distorted OLi3Cu2Sn octahedra that share corners with five OLi3Cu2Sn octahedra, corners with two equivalent OLi2Cu2Sn square pyramids, and edges with eleven OLi3Cu2Sn octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth O2- site, O2- is bonded to two Li1+, two Cu+2.20+, and one Sn4+ atom to form distorted OLi2Cu2Sn square pyramids that share corners with eight OLi2Cu3Sn octahedra, a cornercorner with one OLi2Cu2Sn square pyramid, edges with seven OLi3Cu2Sn octahedra, and an edgeedge with one OLi2Cu2Sn square pyramid. The corner-sharing octahedra tilt angles range from 10–84°. In the fifth O2- site, O2- is bonded to three Li1+, two Cu+2.20+, and one Sn4+ atom to form OLi3Cu2Sn octahedra that share corners with five OLi3Cu2Sn octahedra, corners with two equivalent OLi2Cu2Sn square pyramids, and edges with eleven OLi3Cu2Sn octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the sixth O2- site, O2- is bonded to two Li1+, three Cu+2.20+, and one Sn4+ atom to form OLi2Cu3Sn octahedra that share corners with five OLi3Cu2Sn octahedra, corners with two equivalent OLi2Cu2Sn square pyramids, edges with eight OLi3Cu2Sn octahedra, and edges with three equivalent OLi2Cu2Sn square pyramids. The corner-sharing octahedra tilt angles range from 3–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSnO4 by Materials Project

Li2CuSnO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.10 Å) and two longer (2.31 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 two equivalent SnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.09 Å) and two longer (2.52 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.10 Å) and two longer (2.28 Å) Cu–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu2+, and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing OLi3CuSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Sn4+ atom to form OLi3Cu2Sn octahedra that share corners with six equivalent OLi3Cu2Sn octahedra and edges with twelve OLi3CuSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Sn4+ atom to form OLi3Cu2Sn octahedra that share corners with six OLi3Cu2Sn octahedra and edges with twelve OLi3CuSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The O–Li bond length is 2.52 Å. The O–Sn bond length is 2.08 Å. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Sn4+ atom to form OLi3Cu2Sn octahedra that share corners with six OLi3Cu2Sn octahedra and edges with twelve OLi3CuSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.10 Å) and one longer (2.52 Å) O–Li bond lengths. Both O–Cu bond lengths are 2.10 Å. The O–Sn bond length is 2.08 Å.

36 MATERIALS SCIENCE↗