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DOE OSTI2020

Materials Data on Sr3La9Mn11NiO36 by Materials Project

Sr3La9Mn11NiO36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. There are nine inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.04 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.99 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.67 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.58 Å. In the fifth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.56 Å. In the sixth La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.04 Å. In the seventh La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.57 Å. In the eighth La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.14 Å. In the ninth La3+ site, La3+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.68 Å. There are eleven inequivalent Mn+3.36+ sites. In the first Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the second Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the third Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the fourth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the fifth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the sixth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the seventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the eighth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the ninth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the tenth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the eleventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are three shorter (2.03 Å) and three longer (2.04 Å) Ni–O bond lengths. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Mn+3.36+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.36+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+3.36+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.36+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.36+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three La3+, and two Mn+3.36+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.36+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.36+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.36+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.36+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.36+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.36+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Mn+3.36+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.36+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Mn+3.36+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.36+, and one Ni2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.36+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.36+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.36+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.36+, and one Ni2+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.36+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.36+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa8V8O32 by Materials Project

LiLa8V8O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to one La3+ and five O2- atoms. The Li–La bond length is 2.56 Å. There are a spread of Li–O bond distances ranging from 1.77–2.34 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 2.46–3.03 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 2.51–3.01 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 2.44–3.04 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 2.45–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to one Li1+ and eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 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 2.43–2.90 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 2.49–2.94 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 2.46–2.98 Å. There are eight inequivalent V+4.88+ sites. In the first V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.79–1.86 Å. In the second V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.75 Å) V–O bond length. In the third V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. In the fourth V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. In the fifth V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the sixth V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the seventh V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. In the eighth V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two La3+, and one V+4.88+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one V+4.88+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one V+4.88+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one V+4.88+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three La3+, and one V+4.88+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one V+4.88+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one V+4.88+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two La3+, and one V+4.88+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one V+4.88+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, two La3+, and one V+4.88+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one V+4.88+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two La3+, and one V+4.88+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one V+4.88+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one V+4.88+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one V+4.88+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one V+4.88+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one V+4.88+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ 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 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 La3PO7 by Materials Project

La3PO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one LaO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one LaO7 pentagonal bipyramid, and a faceface with one LaO7 pentagonal bipyramid. There are a spread of La–O bond distances ranging from 2.36–2.63 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.71 Å. In the third La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one LaO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one LaO7 pentagonal bipyramid, and a faceface with one LaO7 pentagonal bipyramid. There are a spread of La–O bond distances ranging from 2.37–2.67 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.75 Å. In the seventh La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.66 Å. In the eighth 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 2.42–2.99 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LaO7 pentagonal bipyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg6Al by Materials Project

Mg6LaAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg, two equivalent La, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.49 Å. There are one shorter (3.56 Å) and one longer (3.79 Å) Mg–La bond lengths. The Mg–Al bond length is 3.05 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg, two equivalent La, and two equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. Both Mg–La bond lengths are 3.33 Å. Both Mg–Al bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Al atoms. Both Mg–Mg bond lengths are 3.23 Å. Both Mg–Al bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–La bond lengths are 3.31 Å. La is bonded in a 12-coordinate geometry to ten Mg and two equivalent Al atoms. Both La–Al bond lengths are 3.19 Å. Al is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Mg23P by Materials Project

Mg23La6P crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to seven Mg and three equivalent La atoms. There are one shorter (3.06 Å) and six longer (3.20 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.59 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with four equivalent MgLa4Mg8 cuboctahedra, edges with two equivalent PLa6 octahedra, and faces with eight equivalent MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–La bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent La atoms. All Mg–Mg bond lengths are 3.18 Å. All Mg–La bond lengths are 3.60 Å. La is bonded in a single-bond geometry to twelve Mg and one P atom. The La–P bond length is 2.96 Å. P is bonded to six equivalent La atoms to form PLa6 octahedra that share edges with twelve equivalent MgLa4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaMg6 by Materials Project

SrMg6La crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent La atoms to form SrLa2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrLa2Mg10 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent LaSr2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, and faces with eight MgLa2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.33–3.59 Å. Both Sr–La bond lengths are 3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.36–3.52 Å. There are one shorter (3.27 Å) and one longer (3.58 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form MgLa2Mg10 cuboctahedra that share corners with four equivalent LaSr2Mg10 cuboctahedra, corners with six equivalent MgLa2Mg10 cuboctahedra, edges with two equivalent LaSr2Mg10 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, faces with four MgLa2Mg10 cuboctahedra, and faces with six equivalent SrLa2Mg10 cuboctahedra. There are four shorter (3.38 Å) and two longer (3.45 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.59 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Sr, six Mg, and two equivalent La atoms. There are one shorter (3.38 Å) and one longer (3.47 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.34 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form MgSr2Mg10 cuboctahedra that share corners with four equivalent SrLa2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrLa2Mg10 cuboctahedra, edges with four equivalent MgLa2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with four MgLa2Mg10 cuboctahedra, and faces with six equivalent LaSr2Mg10 cuboctahedra. La is bonded to two equivalent Sr and ten Mg atoms to form LaSr2Mg10 cuboctahedra that share corners with four equivalent MgLa2Mg10 cuboctahedra, corners with six equivalent LaSr2Mg10 cuboctahedra, edges with two equivalent MgLa2Mg10 cuboctahedra, edges with four equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, and faces with eight MgLa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg6Co by Materials Project

Mg6LaCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent La, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.43 Å. Both Mg–La bond lengths are 3.32 Å. There are one shorter (3.05 Å) and one longer (3.55 Å) Mg–Co bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Co atoms. There are two shorter (3.12 Å) and four longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Co bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent La, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.48 Å. There are one shorter (3.11 Å) and one longer (3.49 Å) Mg–La bond lengths. Both Mg–Co bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent La atoms. Both Mg–La bond lengths are 3.25 Å. La is bonded in a 12-coordinate geometry to ten Mg and two equivalent Co atoms. Both La–Co bond lengths are 2.97 Å. Co is bonded in a 10-coordinate geometry to ten Mg and two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaCrFe4O15 by Materials Project

Sr4LaCrFe4O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.76 Å. Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–O bond distances ranging from 1.88–1.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five FeO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two equivalent La, one Cr, and one Fe atom. In the second O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4Fe2 octahedra and faces with six OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Fe atoms. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Fe atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Cr, and one Fe atom. In the sixth O site, O is bonded to three Sr, one La, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with nine OSr4Fe2 octahedra, edges with two OSr3LaFe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O site, O is bonded to three Sr, one La, and two Fe atoms to form distorted OSr3LaFe2 octahedra that share corners with eight OSr4Fe2 octahedra, edges with two OSr3LaFe2 octahedra, and faces with five OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one La, one Cr, and one Fe atom. In the tenth O site, O is bonded in a distorted linear geometry to three Sr, one La, one Cr, and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg2H7Pd by Materials Project

LaMg2PdH7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five H atoms. There are a spread of Mg–H bond distances ranging from 1.93–2.35 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Mg–H bond distances ranging from 1.93–2.28 Å. La is bonded in a 12-coordinate geometry to twelve H atoms. There are a spread of La–H bond distances ranging from 2.33–2.86 Å. Pd is bonded in a distorted tetrahedral geometry to four H atoms. There are a spread of Pd–H bond distances ranging from 1.73–1.76 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to two Mg and two equivalent La atoms. In the second H site, H is bonded to two Mg and two equivalent La atoms to form distorted corner-sharing HLa2Mg2 tetrahedra. In the third H site, H is bonded in a 1-coordinate geometry to one Mg, two equivalent La, and one Pd atom. In the fourth H site, H is bonded in a distorted rectangular see-saw-like geometry to two Mg, one La, and one Pd atom. In the fifth H site, H is bonded in a 2-coordinate geometry to two equivalent Mg, one La, and one Pd atom. In the sixth H site, H is bonded in a 4-coordinate geometry to one Mg, two equivalent La, and one Pd atom. In the seventh H site, H is bonded in a distorted trigonal planar geometry to one Mg and two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4S4Cl2O by Materials Project

La4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.85–3.14 Å. The La–O bond length is 2.47 Å. Both La–Cl bond lengths are 3.35 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.83–3.20 Å. The La–O bond length is 2.35 Å. Both La–Cl bond lengths are 2.94 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.86–3.39 Å. The La–O bond length is 2.40 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) La–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. O2- is bonded in a tetrahedral geometry to four La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(Al3Rh)3 by Materials Project

La2Rh3Al9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of La–Rh bond distances ranging from 3.49–3.53 Å. There are a spread of La–Al bond distances ranging from 3.11–3.21 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent La and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.61–2.65 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent La and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.62–2.64 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent La and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent La and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaMg6 by Materials Project

BaMg6La crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form distorted BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with six equivalent LaMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.51–3.73 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.47 Å. There are one shorter (3.49 Å) and one longer (3.59 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are two shorter (3.23 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.55 Å. There are one shorter (3.45 Å) and one longer (3.46 Å) Mg–La bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent La atoms. There are one shorter (3.42 Å) and one longer (3.44 Å) Mg–La bond lengths. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with six equivalent LaMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with six equivalent BaMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTh4OF19 by Materials Project

Th4LaOF19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to one O and eight F atoms. The Th–O bond length is 2.73 Å. There are a spread of Th–F bond distances ranging from 2.31–2.42 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.30–2.47 Å. In the third Th site, Th is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Th–F bond distances ranging from 2.29–2.60 Å. La is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of La–F bond distances ranging from 2.36–2.66 Å. O is bonded in a single-bond geometry to one Th atom. There are fourteen inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two Th and one La atom. In the second F site, F is bonded in a linear geometry to two equivalent Th atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fifth F site, F is bonded in a trigonal planar geometry to two Th and one La atom. In the sixth F site, F is bonded in a trigonal planar geometry to two equivalent Th and one La atom. In the seventh F site, F is bonded in a trigonal planar geometry to three Th atoms. In the eighth F site, F is bonded in a trigonal planar geometry to two Th and one La atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the eleventh F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the twelfth F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to two Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Mg23Sb by Materials Project

Mg23La6Sb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to seven Mg and three equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. All Mg–La bond lengths are 3.47 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with four equivalent MgLa4Mg8 cuboctahedra, edges with two equivalent SbLa6 octahedra, and faces with eight equivalent MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.00 Å. All Mg–La bond lengths are 3.71 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent La atoms. All Mg–Mg bond lengths are 3.22 Å. All Mg–La bond lengths are 3.64 Å. La is bonded in a distorted single-bond geometry to twelve Mg and one Sb atom. The La–Sb bond length is 3.19 Å. Sb is bonded to six equivalent La atoms to form SbLa6 octahedra that share edges with twelve equivalent MgLa4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSe2O9 by Materials Project

LaSe2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.39–2.77 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one La atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one La atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent La and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent La and one Se atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ga7Co by Materials Project

La2CoGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent Co and fourteen Ga atoms. Both La–Co bond lengths are 3.37 Å. There are a spread of La–Ga bond distances ranging from 3.28–3.48 Å. Co is bonded to four equivalent La and eight Ga atoms to form distorted CoLa4Ga8 cuboctahedra that share corners with four equivalent CoLa4Ga8 cuboctahedra, corners with twelve GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga8 cuboctahedra, faces with four equivalent CoLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Co4 cuboctahedra. There are four shorter (2.50 Å) and four longer (3.03 Å) Co–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Co, and three Ga atoms. There are two shorter (2.50 Å) and one longer (2.55 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded to four equivalent La and eight Ga atoms to form distorted GaLa4Ga8 cuboctahedra that share corners with eight equivalent CoLa4Ga8 cuboctahedra, corners with eight GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga4Co4 cuboctahedra, and faces with eight GaLa4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.03 Å. In the fourth Ga site, Ga is bonded to four equivalent La, four equivalent Co, and four equivalent Ga atoms to form distorted GaLa4Ga4Co4 cuboctahedra that share corners with sixteen GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga8 cuboctahedra, faces with four equivalent CoLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Co4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent La and eight Ga atoms to form distorted GaLa4Ga8 cuboctahedra that share corners with four equivalent CoLa4Ga8 cuboctahedra, corners with twelve GaLa4Ga8 cuboctahedra, edges with two equivalent CoLa4Ga8 cuboctahedra, and faces with eight GaLa4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗