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DOE OSTI2020

Materials Data on La5In3Br by Materials Project

La5In3Br crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent In and two equivalent Br atoms. There are a spread of La–In bond distances ranging from 3.36–3.70 Å. Both La–Br bond lengths are 3.14 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent In atoms. All La–In bond lengths are 3.49 Å. In is bonded in a 9-coordinate geometry to nine La atoms. Br is bonded to six equivalent La atoms to form face-sharing BrLa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZr9O20 by Materials Project

LaZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.55 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.54 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.61 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.48 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.51 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.52 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.60 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.47 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the seventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with four OLaZr3 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the twelfth O site, O is bonded to one La and three Zr atoms to form distorted OLaZr3 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with six OLaZr3 tetrahedra. In the thirteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the fourteenth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one La and three Zr atoms to form OLaZr3 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the twentieth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa5TiCr5O18 by Materials Project

BaLa5TiCr5O18 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. There are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.90 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.85 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.84 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.84 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 2.39–2.91 Å. In the ninth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.84 Å. In the tenth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.86 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CrO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CrO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. There are ten inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent CrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are two shorter (2.00 Å) and four longer (2.01 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the eighth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent CrO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Cr–O bond distances ranging from 1.98–2.03 Å. In the tenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Cr–O bond distances ranging from 1.98–2.02 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Bi8O27 by Materials Project

Bi8La10O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first 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 2.32–2.65 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted edge-sharing LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.33–2.66 Å. In the third La3+ site, La3+ is bonded to seven O2- atoms to form distorted edge-sharing LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.43–2.51 Å. In the fourth La3+ site, La3+ is bonded to seven O2- atoms to form distorted edge-sharing LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.45–2.54 Å. In the fifth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–3.06 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–3.02 Å. In the seventh La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two BiO4 trigonal pyramids and edges with two LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the eighth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. In the ninth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. In the tenth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two BiO4 trigonal pyramids and edges with two LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two LaO7 pentagonal bipyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.33 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two LaO7 pentagonal bipyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.33 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.24 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.02 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.07 Å) and one longer (2.13 Å) Bi–O bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.07 Å) and one longer (2.13 Å) Bi–O bond lengths. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with eleven OLa4 tetrahedra, edges with four OLa4 tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the second O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with eleven OLa4 tetrahedra, edges with four OLa4 tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra and edges with four OLa3Bi tetrahedra. In the sixth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra, edges with four OLa2Bi2 tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra and edges with four OLa2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra and edges with five OLa3Bi tetrahedra. In the ninth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 tetrahedra that share corners with nine OLa4 tetrahedra, corners with two equivalent OLaBi3 trigonal pyramids, and edges with three OLa3Bi tetrahedra. In the tenth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 trigonal pyramids that share corners with eleven OLa4 tetrahedra and edges with three OLa3Bi tetrahedra. 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 two La3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two La3+ and two Bi3+ atoms to form distorted OLa2Bi2 tetrahedra that share corners with seven OLa3Bi tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with four OLa3Bi tetrahedra. In the sixteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with thirteen OLa4 tetrahedra and edges with four OLa2Bi2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two La3+ and two Bi3+ atoms to form distorted OLa2Bi2 tetrahedra that share corners with seven OLa2Bi2 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the eighteenth O2- site, O2- is bonded to two La3+ and two Bi3+ atoms to form distorted OLa2Bi2 tetrahedra that share corners with six OLa2Bi2 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa3Bi tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa3Bi tetrahedra. In the twenty-first O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa2Bi2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa3Bi tetrahedra. In the twenty-third O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra and edges with five OLa2Bi2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Th11O26 by Materials Project

Th11La2O26 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are six shorter (2.43 Å) and two longer (2.45 Å) Th–O bond lengths. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.42–2.45 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Th–O bond lengths. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the sixth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Th–O bond lengths. La is bonded in a body-centered cubic geometry to eight O atoms. There are six shorter (2.50 Å) and two longer (2.51 Å) La–O bond lengths. There are thirteen inequivalent O sites. In the first O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the fourth O site, O is bonded to three Th and one La atom to form OLaTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLaTh3 tetrahedra. In the fifth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLaTh3 tetrahedra. In the seventh O site, O is bonded to three Th and one La atom to form OLaTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLaTh3 tetrahedra. In the eighth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the ninth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eleventh O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the twelfth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the thirteenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CuO8 by Materials Project

La4CuO8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.72 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–2.72 Å. Cu is bonded in an octahedral geometry to six O atoms. There are four shorter (1.83 Å) and two longer (2.37 Å) Cu–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to five La and one Cu atom to form distorted OLa5Cu octahedra that share corners with five equivalent OLa5Cu octahedra, corners with twelve equivalent OLa4Cu square pyramids, edges with two equivalent OLa5Cu octahedra, edges with six equivalent OLa5 trigonal bipyramids, and faces with four equivalent OLa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 0–26°. In the second O site, O is bonded to four La and one Cu atom to form distorted OLa4Cu square pyramids that share corners with six equivalent OLa5Cu octahedra, a cornercorner with one OLa4Cu square pyramid, corners with six equivalent OLa5 trigonal bipyramids, edges with four equivalent OLa4Cu square pyramids, edges with two equivalent OLa5 trigonal bipyramids, faces with two equivalent OLa5Cu octahedra, and faces with two equivalent OLa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 47–49°. In the third O site, O is bonded to five La atoms to form distorted OLa5 trigonal bipyramids that share corners with twelve equivalent OLa4Cu square pyramids, corners with four equivalent OLa5 trigonal bipyramids, edges with six equivalent OLa5Cu octahedra, edges with four equivalent OLa4Cu square pyramids, and edges with two equivalent OLa5 trigonal bipyramids.

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 La20Cu9O40 by Materials Project

La20Cu9O40 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten 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 2.30–3.04 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 2.33–3.02 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 2.33–3.04 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 2.38–3.05 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 2.39–2.76 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 2.31–3.02 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 2.34–2.97 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 2.31–3.03 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 2.38–3.05 Å. There are five inequivalent Cu+2.22+ sites. In the first Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.91–2.42 Å. In the second Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. In the third Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.85–2.46 Å. In the fourth Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–O bond distances ranging from 1.86–2.45 Å. In the fifth Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (1.90 Å) and two longer (2.44 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+2.22+ atoms to form distorted OLa4Cu2 octahedra that share a cornercorner with one OLa4Cu2 octahedra, a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.22+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the seventh O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form a mixture of distorted corner, edge, and face-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+2.22+ atoms to form distorted OLa4Cu2 octahedra that share a cornercorner with one OLa4Cu2 octahedra, a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four La3+ and one Cu+2.22+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu2 octahedra, edges with two OLa4Cu2 octahedra, edges with two equivalent OLa4Cu square pyramids, and faces with two OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form a mixture of distorted corner, edge, and face-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+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedral tilt angles are 1°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the eighteenth O2- site, O2- is bonded to four La3+ and one Cu+2.22+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu2 octahedra, edges with two OLa4Cu2 octahedra, edges with two equivalent OLa4Cu square pyramids, and faces with two OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the nineteenth O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Sn4 by Materials Project

La3Sn4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of La–Sn bond distances ranging from 3.35–3.46 Å. In the second La site, La is bonded in a 5-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.24–3.59 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six La and three Sn atoms. The Sn–Sn bond length is 2.96 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5La10Mn14(NiO24)2 by Materials Project

Ca5La10Mn14(NiO24)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.76 Å. There are ten inequivalent La3+ sites. In the first 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 2.47–2.75 Å. In the second 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 2.43–2.69 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.92 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.91 Å. In the fifth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.82 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 2.41–2.78 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 2.44–2.81 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 2.44–2.92 Å. In the ninth La3+ site, La3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.76 Å. In the tenth 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 2.44–3.09 Å. There are fourteen inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–25°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Mn–O bond distances ranging from 1.85–2.02 Å. In the eighth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the ninth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the tenth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the eleventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the twelfth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the thirteenth Mn+3.43+ site, Mn+3.43+ 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 11–22°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the fourteenth Mn+3.43+ site, Mn+3.43+ 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 20–23°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ 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 10–22°. There are a spread of Ni–O bond distances ranging from 2.02–2.05 Å. In the second Ni4+ site, Ni4+ 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 a spread of Ni–O bond distances ranging from 2.02–2.05 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mn+3.43+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Ni4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Ni4+ atom. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Ni4+ atom. In the forty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the forty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the forty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the forty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one N

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5S4NO2 by Materials Project

La5NS4O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four O2- atoms. There are one shorter (3.13 Å) and two longer (3.14 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.37–2.43 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of La–S bond distances ranging from 3.07–3.13 Å. There are one shorter (2.45 Å) and two longer (2.46 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.82–3.34 Å. The La–O bond length is 2.46 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four S2- atoms. There are one shorter (2.35 Å) and one longer (2.38 Å) La–N bond lengths. There are two shorter (2.94 Å) and two longer (3.02 Å) La–S bond lengths. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both La–N bond lengths are 2.44 Å. There are a spread of La–S bond distances ranging from 2.94–3.31 Å. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with four equivalent SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, edges with three equivalent SLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with two equivalent SLa6 octahedra, corners with seven OLa4 tetrahedra, edges with four equivalent SLa6 octahedra, and edges with five OLa4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the fourth S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with two equivalent SLa6 octahedra, a cornercorner with one OLa4 tetrahedra, corners with four equivalent NLa4 tetrahedra, edges with four equivalent SLa6 octahedra, and edges with three equivalent NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent SLa6 octahedra, corners with four OLa4 tetrahedra, edges with two equivalent SLa6 octahedra, and edges with three OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–51°. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four SLa6 octahedra, corners with four OLa4 tetrahedra, edges with three equivalent SLa6 octahedra, and edges with two equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Pb3S by Materials Project

La5Pb3S crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent S atoms. There are a spread of La–Pb bond distances ranging from 3.37–3.89 Å. Both La–S bond lengths are 2.93 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.46 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. S is bonded to six equivalent La atoms to form face-sharing SLa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5CoGe3 by Materials Project

La5CoGe3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to two equivalent Co and three equivalent Ge atoms. Both La–Co bond lengths are 2.80 Å. There are one shorter (3.19 Å) and two longer (3.22 Å) La–Ge bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All La–Ge bond lengths are 3.27 Å. Co is bonded to six equivalent La atoms to form face-sharing CoLa6 octahedra. Ge is bonded in a 7-coordinate geometry to seven La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ga4SnSb10 by Materials Project

La5Ga4SnSb10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.43 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.33–3.42 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.39 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.40 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.43 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.43 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.33–3.42 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.39 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.40 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.43 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.78 Å. In the third Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.70 Å. In the fourth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.77 Å. In the fifth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Ga–Sb bond lengths. In the sixth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Ga–Sb bond lengths. In the seventh Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.81 Å. In the eighth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.87 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.93 Å) and one longer (2.94 Å) Sn–Sb bond lengths. In the second Sn2+ site, Sn2+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Sn–Sb bond lengths are 2.89 Å. There are twenty inequivalent Sb+2.90- sites. In the first Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.11–3.19 Å. In the second Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.12–3.20 Å. In the third Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.19 Å. In the fourth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.17 Å. In the fifth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.12–3.18 Å. In the sixth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the seventh Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the eighth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the ninth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the tenth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the eleventh Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the twelfth Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the thirteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the fourteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the fifteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the sixteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the seventeenth Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the eighteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the nineteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form distorted SbLa4Ga2 pentagonal pyramids that share corners with six SbLa4Ga2 pentagonal pyramids and edges with four SbLa4GaSn pentagonal pyramids. In the twentieth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5CoPb3 by Materials Project

La5CoPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Co and five equivalent Pb atoms. Both La–Co bond lengths are 2.87 Å. There are a spread of La–Pb bond distances ranging from 3.40–3.97 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.45 Å. Co is bonded to six equivalent La atoms to form face-sharing CoLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10MgTi7O30 by Materials Project

MgLa10Ti7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.05 Å) and three longer (2.08 Å) Mg–O bond lengths. There are ten 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 2.44–2.90 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 2.46–2.73 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 2.43–2.95 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 2.48–2.93 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- atoms. All La–O bond lengths are 2.49 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 2.44–2.83 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.85 Å. In the eighth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.46 Å) and three longer (2.49 Å) La–O bond lengths. In the ninth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) La–O bond lengths. In the tenth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.95 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (1.86 Å) and three longer (2.16 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.85 Å) and three longer (2.17 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is three shorter (1.91 Å) and three longer (2.07 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There is three shorter (1.94 Å) and three longer (2.02 Å) Ti–O bond length. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.92 Å) and three longer (2.04 Å) Ti–O bond length. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.91 Å) and three longer (2.05 Å) Ti–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, three La3+, and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(Al2Si3)2 by Materials Project

La3(Al2Si3)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of La–Si bond distances ranging from 3.14–3.23 Å. In the second La site, La is bonded to six equivalent Si atoms to form distorted LaSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent LaSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All La–Si bond lengths are 3.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four Si atoms to form AlSi4 tetrahedra that share corners with three equivalent LaSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.52 Å) and one longer (2.58 Å) Al–Si bond lengths. In the second Al site, Al is bonded to four Si atoms to form AlSi4 tetrahedra that share corners with three equivalent LaSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent LaSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.52 Å) and one longer (2.54 Å) Al–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded to three equivalent La and four Al atoms to form a mixture of distorted corner and edge-sharing SiLa3Al4 pentagonal bipyramids. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Si–Si bond lengths are 2.43 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent La and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5BPb3 by Materials Project

La5BPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.42 Å. In the second La site, La is bonded in a 7-coordinate geometry to two equivalent B and five equivalent Pb atoms. Both La–B bond lengths are 2.79 Å. There are a spread of La–Pb bond distances ranging from 3.44–3.85 Å. B is bonded to six equivalent La atoms to form face-sharing BLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗