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Materials Data on La5(AlBr)4 by Materials Project

La5(AlBr)4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted linear geometry to eight equivalent Al and two equivalent Br atoms. All La–Al bond lengths are 3.26 Å. Both La–Br bond lengths are 3.16 Å. In the second La site, La is bonded in a 6-coordinate geometry to four equivalent Al and five Br atoms. There are a spread of La–Al bond distances ranging from 3.15–3.37 Å. There are a spread of La–Br bond distances ranging from 3.15–3.45 Å. Al is bonded in a 9-coordinate geometry to six La and three equivalent Al atoms. There are two shorter (2.67 Å) and one longer (2.81 Å) Al–Al bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded to six equivalent La atoms to form distorted BrLa6 pentagonal pyramids that share corners with four equivalent BrLa5 square pyramids, edges with four equivalent BrLa6 pentagonal pyramids, edges with four equivalent BrLa5 square pyramids, and a faceface with one BrLa6 pentagonal pyramid. In the second Br site, Br is bonded to five La atoms to form BrLa5 square pyramids that share corners with four equivalent BrLa6 pentagonal pyramids, corners with five equivalent BrLa5 square pyramids, and edges with four equivalent BrLa6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12Ni6O25 by Materials Project

La12Ni6O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.99 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 2.40–2.85 Å. In the third 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 2.41–2.65 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.02 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.99 Å. In the sixth 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 2.40–2.82 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 2.36–3.05 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. In the ninth 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 2.40–2.62 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.02 Å. In the eleventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.03 Å. In the twelfth 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 2.37–2.76 Å. There are six inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ni–O bond distances ranging from 1.96–2.24 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ni–O bond distances ranging from 1.96–2.24 Å. In the fifth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. In the sixth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the third O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form a mixture of distorted edge and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ni+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ni+2.33+ atoms. In the ninth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4Ni2 octahedra, corners with two equivalent OLa4 tetrahedra, edges with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ni+2.33+ atoms. In the twelfth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form a mixture of distorted edge and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the sixteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–70°. In the seventeenth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4 tetrahedra and faces with two equivalent OLa4Ni2 octahedra. In the eighteenth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share an edgeedge with one OLa4 tetrahedra and faces with two equivalent OLa4Ni2 octahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the twentieth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4Ni2 octahedra, corners with two equivalent OLa4 tetrahedra, edges with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the twenty-first O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share an edgeedge with one OLa4 tetrahedra and faces with four OLa4Ni2 octahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Ni+2.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ni+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Si2Rh3 by Materials Project

La3Rh3Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to six Rh and three equivalent Si atoms. There are a spread of La–Rh bond distances ranging from 3.02–3.39 Å. There are a spread of La–Si bond distances ranging from 3.17–3.23 Å. In the second La site, La is bonded in a 2-coordinate geometry to five Rh and four equivalent Si atoms. There are a spread of La–Rh bond distances ranging from 2.91–3.50 Å. There are two shorter (3.20 Å) and two longer (3.27 Å) La–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to five La and three equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.46 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven La and two equivalent Si atoms. Both Rh–Si bond lengths are 2.65 Å. Si is bonded in a 4-coordinate geometry to five La and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Rh7 by Materials Project

La2Rh7 crystallizes in the hexagonal P6_3/mmc 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 twelve Rh atoms. There are a spread of La–Rh bond distances ranging from 3.05–3.44 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. There are a spread of Rh–Rh bond distances ranging from 2.67–3.08 Å. In the second Rh site, Rh is bonded to four equivalent La and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhLa4Rh8 cuboctahedra. There are four shorter (2.67 Å) and two longer (2.70 Å) Rh–Rh bond lengths. In the third Rh site, Rh is bonded to five La and seven Rh atoms to form a mixture of distorted edge, face, and corner-sharing RhLa5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.66–2.75 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. In the fifth Rh site, Rh is bonded to six equivalent La and six equivalent Rh atoms to form RhLa6Rh6 cuboctahedra that share corners with twelve equivalent RhLa5Rh7 cuboctahedra, edges with six equivalent RhLa6Rh6 cuboctahedra, and faces with eighteen equivalent RhLa5Rh7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZnRh by Materials Project

LaRhZn crystallizes in the orthorhombic Pnma 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 five Rh atoms. There are a spread of La–Rh bond distances ranging from 2.98–3.20 Å. In the second La site, La is bonded in a 5-coordinate geometry to five Rh and six Zn atoms. There are a spread of La–Rh bond distances ranging from 2.91–3.04 Å. There are a spread of La–Zn bond distances ranging from 3.29–3.36 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six La and three Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.79–2.90 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four La and five Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.65–2.76 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent La and four Rh atoms. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent La and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3SiPd5 by Materials Project

La3Pd5Si crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to ten Pd and one Si atom. There are a spread of La–Pd bond distances ranging from 3.02–3.35 Å. The La–Si bond length is 3.19 Å. In the second La site, La is bonded in a 4-coordinate geometry to ten Pd and one Si atom. There are a spread of La–Pd bond distances ranging from 3.00–3.52 Å. The La–Si bond length is 3.12 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to six La, four Pd, and one Si atom. There are a spread of Pd–Pd bond distances ranging from 2.99–3.07 Å. The Pd–Si bond length is 2.52 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to six La, four equivalent Pd, and two equivalent Si atoms. Both Pd–Si bond lengths are 2.49 Å. Si is bonded in a 9-coordinate geometry to three La and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12C6I17 by Materials Project

La12C6I17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four C+3.17- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.75–2.91 Å. There are two shorter (3.34 Å) and two longer (3.37 Å) La–I bond lengths. In the second La3+ site, La3+ is bonded to one C+3.17- and five I1- atoms to form distorted LaCI5 octahedra that share a cornercorner with one LaCI5 octahedra and edges with two equivalent LaC4I4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. The La–C bond length is 2.35 Å. There are a spread of La–I bond distances ranging from 3.21–3.45 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to three C+3.17- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.41–2.79 Å. There are a spread of La–I bond distances ranging from 3.29–3.45 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to two C+3.17- and four I1- atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.09–3.31 Å. In the fifth La3+ site, La3+ is bonded to four C+3.17- and four I1- atoms to form distorted LaC4I4 hexagonal bipyramids that share a cornercorner with one LaC4I4 hexagonal bipyramid, an edgeedge with one LaC4I4 hexagonal bipyramid, and edges with four LaCI5 octahedra. There are a spread of La–C bond distances ranging from 2.70–2.92 Å. There are a spread of La–I bond distances ranging from 3.21–3.76 Å. In the sixth La3+ site, La3+ is bonded to one C+3.17- and five I1- atoms to form distorted LaCI5 octahedra that share corners with two LaCI5 octahedra, edges with two equivalent LaC4I4 hexagonal bipyramids, and an edgeedge with one LaCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The La–C bond length is 2.37 Å. There are a spread of La–I bond distances ranging from 3.19–3.41 Å. There are three inequivalent C+3.17- sites. In the first C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five La3+ and one C+3.17- atom. The C–C bond length is 1.41 Å. In the second C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five La3+ and one C+3.17- atom. The C–C bond length is 1.40 Å. In the third C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five La3+ and one C+3.17- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the eighth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(GaNi2)2 by Materials Project

La3(Ni2Ga)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to six Ni and four equivalent Ga atoms. There are a spread of La–Ni bond distances ranging from 2.88–3.09 Å. There are a spread of La–Ga bond distances ranging from 3.19–3.36 Å. In the second La site, La is bonded in a 2-coordinate geometry to eight Ni and six equivalent Ga atoms. There are a spread of La–Ni bond distances ranging from 2.86–3.26 Å. There are four shorter (3.46 Å) and two longer (3.49 Å) La–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four La, three Ni, and three equivalent Ga atoms. There are two shorter (2.58 Å) and one longer (2.69 Å) Ni–Ni bond lengths. There are two shorter (2.46 Å) and one longer (2.48 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six La, two Ni, and two equivalent Ga atoms. The Ni–Ni bond length is 2.68 Å. Both Ni–Ga bond lengths are 2.56 Å. Ga is bonded in a 12-coordinate geometry to seven La and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La21Fe8Sb7C12 by Materials Project

LaLa20Fe8C12Sb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four lanthanum molecules and one La20Fe8C12Sb7 framework. In the La20Fe8C12Sb7 framework, there are two inequivalent La+2.52+ sites. In the first La+2.52+ site, La+2.52+ is bonded in a 7-coordinate geometry to three equivalent C4- and four Sb3- atoms. All La–C bond lengths are 2.75 Å. There are three shorter (3.45 Å) and one longer (3.79 Å) La–Sb bond lengths. In the second La+2.52+ site, La+2.52+ is bonded in a distorted L-shaped geometry to two equivalent C4- and two equivalent Sb3- atoms. Both La–C bond lengths are 2.56 Å. Both La–Sb bond lengths are 3.30 Å. Fe2+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Fe–C bond lengths are 1.89 Å. C4- is bonded to four La+2.52+ and two equivalent Fe2+ atoms to form distorted edge-sharing CLa4Fe2 octahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight La+2.52+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent La+2.52+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3O2F5 by Materials Project

La3O2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. There are one shorter (2.55 Å) and one longer (2.73 Å) La–O bond lengths. There are a spread of La–F bond distances ranging from 2.36–2.63 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of La–O bond distances ranging from 2.34–2.41 Å. There are a spread of La–F bond distances ranging from 2.71–2.84 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. There are one shorter (2.28 Å) and one longer (3.01 Å) La–O bond lengths. There are a spread of La–F bond distances ranging from 2.40–2.97 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of La–O bond distances ranging from 2.39–2.55 Å. There are a spread of La–F bond distances ranging from 2.54–2.91 Å. In the fifth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both La–O bond lengths are 2.38 Å. There are a spread of La–F bond distances ranging from 2.42–2.62 Å. In the sixth La3+ site, La3+ is bonded in a body-centered cubic geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.33 Å) and one longer (2.45 Å) La–O bond lengths. There are a spread of La–F bond distances ranging from 2.46–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and six F1- atoms. There are a spread of O–F bond distances ranging from 2.55–3.09 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four La3+ atoms. In the fourth O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with four equivalent OLa4 tetrahedra, corners with six FLa4 tetrahedra, and an edgeedge with one FLa4 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second F1- site, F1- is bonded to four La3+ atoms to form distorted FLa4 tetrahedra that share corners with four equivalent OLa4 tetrahedra, corners with eight FLa4 tetrahedra, and edges with four equivalent FLa4 tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to four La3+ and one O2- atom. In the fourth F1- site, F1- is bonded to four La3+ and four equivalent O2- atoms to form a mixture of distorted corner and face-sharing FLa4O4 tetrahedra. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to four La3+ atoms. In the sixth F1- site, F1- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing FLa4 tetrahedra. In the seventh F1- site, F1- is bonded to four La3+ atoms to form distorted FLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra, corners with six FLa4 tetrahedra, an edgeedge with one OLa4 tetrahedra, and edges with five FLa4 tetrahedra. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to three La3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La3(SbO6)2 by Materials Project

Li5La3Sb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.83 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.82 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.63 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.64 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.65 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.83 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.66 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.79 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.72 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.68 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.67 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. There are twelve inequivalent La3+ sites. In the first 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 2.48–2.77 Å. In the second 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 2.46–2.70 Å. In the third 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 2.44–2.74 Å. In the fourth 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 2.50–2.63 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 2.47–2.80 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 2.39–2.72 Å. In the seventh 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 2.42–2.72 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 2.51–2.75 Å. In the ninth 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 2.43–2.73 Å. In the tenth 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 2.43–2.73 Å. In the eleventh 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 2.46–2.71 Å. In the twelfth 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 2.38–2.79 Å. There are eight inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the third Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the fourth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the fifth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the sixth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the seventh Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the eighth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2Sb octahedra that share corners with three OLi3La2Sb octahedra and a cornercorner with one OLi2La2Sb square pyramid. The corner-sharing octahedra tilt angles range from 0–56°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2Sb octahedra that share a cornercorner with one OLi3La2Sb octahedra, a cornercorner with one OLi2La2Sb square pyramid, and edges with two OLi3La2Sb octahedra. The corner-sharing octahedral tilt angles are 10°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted corner-sharing OLi3La2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form distorted OLi2La2Sb square pyramids that share a cornercorner with one OLi3La2Sb octahedra and an edgeedge with one OLi2La2Sb square pyramid. The corner-sharing octahedral tilt angles are 24°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-eighth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLi2La2Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-fourth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form distorted OLi2La2Sb square pyramids that share a cornercorner with one OLi3La2Sb octahedra and an edgeedge with one OLi2La2Sb square pyramid. The corner-sharing octahedral tilt angles are 19°. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fortieth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2S

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La3Nb2O12 by Materials Project

Li5La3Nb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.58 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 1.92–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.93–2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.59 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.61 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.59 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 1.93–2.49 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.74 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.76 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.57 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 1.95–2.59 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.75 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.73 Å. There are twelve inequivalent La3+ sites. In the first 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 2.45–2.64 Å. In the second 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 2.41–2.65 Å. In the third 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 2.46–2.66 Å. In the fourth 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 2.44–2.63 Å. In the fifth 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 2.47–2.58 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 2.45–2.67 Å. In the seventh 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 2.43–2.65 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 2.45–2.63 Å. In the ninth 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 2.42–2.71 Å. In the tenth 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 2.48–2.67 Å. In the eleventh 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 2.46–2.64 Å. In the twelfth 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 2.43–2.69 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share edges with three LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Nb–O bond distances ranging from 2.01–2.09 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Nb–O bond distances ranging from 1.97–2.11 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form distorted corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedral tilt angles are 20°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 20–57°. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form distorted OLi3La2Nb octahedra that share a cornercorner with one OLi3La2Nb octahedra, a cornercorner with one OLiLa2Nb tetrahedra, and a faceface with one OLi3La2Nb octahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-seven

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3NiBr3 by Materials Project

La3NiBr3 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Ni and four equivalent Br atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. Both La–Ni bond lengths are 2.93 Å. There are two shorter (3.07 Å) and two longer (3.20 Å) La–Br bond lengths. In the second La site, La is bonded to two equivalent Ni and four Br atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are one shorter (2.63 Å) and one longer (2.93 Å) La–Ni bond lengths. There are a spread of La–Br bond distances ranging from 3.14–3.22 Å. Ni is bonded to six La atoms to form edge-sharing NiLa6 octahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four equivalent La atoms. In the second Br site, Br is bonded in a rectangular see-saw-like geometry to four La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Zn by Materials Project

La3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Zn atoms to form distorted LaLa8Zn4 cuboctahedra that share corners with twelve equivalent LaLa8Zn4 cuboctahedra, edges with eight equivalent LaLa8Zn4 cuboctahedra, edges with eight equivalent ZnLa12 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with ten equivalent LaLa8Zn4 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.52 Å) La–La bond lengths. All La–Zn bond lengths are 3.52 Å. In the second La site, La is bonded in a distorted square co-planar geometry to eight equivalent La and four equivalent Zn atoms. All La–Zn bond lengths are 3.45 Å. Zn is bonded to twelve La atoms to form ZnLa12 cuboctahedra that share corners with four equivalent ZnLa12 cuboctahedra, edges with eight equivalent ZnLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zn4 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with eight equivalent LaLa8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Tl by Materials Project

La3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Tl atoms to form distorted LaLa8Tl4 cuboctahedra that share corners with twelve equivalent LaLa8Tl4 cuboctahedra, edges with eight equivalent LaLa8Tl4 cuboctahedra, edges with eight equivalent TlLa12 cuboctahedra, faces with four equivalent TlLa12 cuboctahedra, and faces with ten equivalent LaLa8Tl4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.63 Å) La–La bond lengths. All La–Tl bond lengths are 3.63 Å. In the second La site, La is bonded in a distorted square co-planar geometry to eight equivalent La and four equivalent Tl atoms. All La–Tl bond lengths are 3.52 Å. Tl is bonded to twelve La atoms to form TlLa12 cuboctahedra that share corners with four equivalent TlLa12 cuboctahedra, edges with eight equivalent TlLa12 cuboctahedra, edges with sixteen equivalent LaLa8Tl4 cuboctahedra, faces with four equivalent TlLa12 cuboctahedra, and faces with eight equivalent LaLa8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2C3O17 by Materials Project

La2C2O11CO2(O2)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four carbon dioxide molecules; eight hydrogen peroxide molecules; and two La2C2O11 sheets oriented in the (0, 0, 1) direction. In each La2C2O11 sheet, there are two inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.64 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the second O site, O is bonded in an L-shaped geometry to one La and one O atom. The O–O bond length is 1.37 Å. In the third O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one La and one O atom. The O–O bond length is 1.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La20Mn8Te7C12 by Materials Project

La20Mn8C12Te7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent La+2.30+ sites. In the first La+2.30+ site, La+2.30+ is bonded in a distorted L-shaped geometry to two equivalent C4- and three Te2- atoms. Both La–C bond lengths are 2.52 Å. There are two shorter (3.37 Å) and one longer (3.95 Å) La–Te bond lengths. In the second La+2.30+ site, La+2.30+ is bonded to three equivalent C4- and three equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing LaTe3C3 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. All La–C bond lengths are 2.70 Å. All La–Te bond lengths are 3.39 Å. Mn2+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Mn–C bond lengths are 1.94 Å. C4- is bonded to four La+2.30+ and two equivalent Mn2+ atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent TeLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight La+2.30+ atoms. In the second Te2- site, Te2- is bonded to twelve equivalent La+2.30+ atoms to form TeLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12Mn3(AlSe7)4 by Materials Project

La12Mn3(AlSe7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.59 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.57 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.59 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.58 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.60 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.99–3.32 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.60–2.81 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.58–2.76 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.64–2.69 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. There are twenty-eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the eighteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-first Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom.

36 MATERIALS SCIENCE↗