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DOE OSTI2020

Materials Data on LiLa4CuO8 by Materials Project

LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.37 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.46 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the third O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form a mixture of distorted edge and corner-sharing OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa20Cu9O40 by Materials Project

LiLa20Cu9O40 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (1.94 Å) and two longer (2.39 Å) Li–O bond lengths. There are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.10 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.77 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.75 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.76 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.03 Å. In the eighth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.75 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.09 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.85 Å. There are five inequivalent Cu+2.11+ sites. In the first Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.92–2.45 Å. In the second Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.91–2.45 Å. In the third Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.47 Å. In the fourth Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. In the fifth Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.91 Å) and two longer (2.46 Å) Cu–O bond lengths. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the seventh O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLiLa4Cu octahedra, edges with two OLa4Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.11+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.11+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.11+ atom to form distorted OLiLa4Cu octahedra that share corners with two OLiLa4Cu octahedra, edges with two OLa4Cu2 octahedra, and faces with four OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the nineteenth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3La14(CuO7)4 by Materials Project

Li3La14(CuO7)4 is (La,Ba)CuO4-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 four CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 1.91–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 1.91–2.37 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 1.90–2.37 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.73 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.74 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.74 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.75 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.73 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.74 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. There are five inequivalent Cu+2.75+ sites. In the first Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.84–2.44 Å. In the second Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.84–2.44 Å. In the third Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.36 Å) Cu–O bond lengths. In the fourth Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.44 Å) Cu–O bond lengths. In the fifth Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.45 Å) Cu–O bond lengths. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the fifth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLa4Cu2 octahedra and edges with two OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the fourteenth O2- site, O2- is bonded to four La3+ and two Cu+2.75+ atoms to form a mixture of distorted face and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fifteenth O2- site, O2- is bonded to four La3+ and two Cu+2.75+ atoms to form a mixture of distorted face and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the sixteenth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLa4Cu2 octahedra and edges with two OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the seventeenth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLa4Cu2 octahedra and edges with two OLa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the eighteenth O2- site, O2- is bonded to five La3+ and one Cu+2.75+ atom to form distorted OLa5Cu octahedra that share corners with five OLiLa5 octahedra, edges with two equivalent OLiLa5 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa14(Cu3O14)2 by Materials Project

LiLa14(Cu3O14)2 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.92–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.92–2.40 Å. There are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.01 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.01 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.02 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.01 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.96 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.06 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.02 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.02 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.02 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.01 Å. In the eleventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.00 Å. In the twelfth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.96 Å. In the thirteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.02 Å. In the fourteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.07 Å. There are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.87–2.45 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the tenth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the fourteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the nineteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twentieth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-first O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-second O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-third O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa7(CuO7)2 by Materials Project

LiLa7(CuO7)2 is (La,Ba)CuO4-derived structured and 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 four CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 1.91–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–O bond distances ranging from 1.91–2.36 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.78 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.75 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.73 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. In the sixth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.74 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.77 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.72 Å. There are five inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.83–2.42 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and a cornercorner with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.83–2.42 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 1.88–2.35 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.83–2.43 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.45 Å) Cu–O bond lengths. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the third O2- site, O2- is bonded to four La3+ and one Cu3+ atom to form distorted OLa4Cu square pyramids that share corners with four equivalent OLiLa5 octahedra and edges with two OLa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 45–52°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded to four La3+ and one Cu3+ atom to form distorted OLa4Cu square pyramids that share corners with two equivalent OLa5Cu octahedra, edges with three OLa4Cu square pyramids, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedral tilt angles are 55°. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the ninth O2- site, O2- is bonded to four La3+ and one Cu3+ atom to form distorted OLa4Cu square pyramids that share corners with four equivalent OLiLa5 octahedra, edges with three OLa4Cu square pyramids, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 45–52°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded to four La3+ and one Cu3+ atom to form distorted OLa4Cu square pyramids that share corners with two equivalent OLa5Cu octahedra and edges with two OLa4Cu square pyramids. The corner-sharing octahedral tilt angles are 54°. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu3+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with two OLiLa5 octahedra, corners with four OLa4Cu square pyramids, and an edgeedge with one OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. In the sixteenth O2- site, O2- is bonded to five La3+ and one Cu3+ atom to form distorted OLa5Cu octahedra that share corners with three OLiLa5 octahedra and corners with four OLa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 0–22°. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa4CuO8 by Materials Project

LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–O bond distances ranging from 1.91–2.36 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.82–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and four La3+ atoms to form distorted OLi2La4 octahedra that share corners with four OLiLa5 octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with four equivalent OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the third O2- site, O2- is bonded to four La3+ and two equivalent Cu3+ atoms to form distorted OLa4Cu2 octahedra that share corners with twelve OLiLa5 octahedra and edges with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLi2La4 octahedra, edges with four equivalent OLiLa5 octahedra, and faces with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa8Cu3O16 by Materials Project

LiLa8Cu3O16 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (1.94 Å) and two longer (2.39 Å) Li–O bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.89 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (1.92 Å) and two longer (2.38 Å) Cu–O bond lengths. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–O bond distances ranging from 1.86–2.45 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.86–2.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.33+ atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent OLiLa4Cu octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four La3+ and two Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two equivalent OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four La3+ and two Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two equivalent OLiLa4Cu octahedra, and faces with four OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.33+ atom to form distorted OLiLa4Cu octahedra that share corners with two equivalent OLiLa4Cu octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with four OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom.

36 MATERIALS SCIENCE↗