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DOE OSTI2020

Materials Data on La5Al3Ni2 by Materials Project

La5Ni2Al3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Al atoms. Both La–Ni bond lengths are 2.96 Å. There are a spread of La–Al bond distances ranging from 3.24–3.46 Å. In the second La site, La is bonded in a 3-coordinate geometry to five Al atoms. There are a spread of La–Al bond distances ranging from 3.25–3.71 Å. In the third La site, La is bonded in a 2-coordinate geometry to two equivalent Ni and four equivalent Al atoms. Both La–Ni bond lengths are 2.77 Å. All La–Al bond lengths are 3.44 Å. Ni is bonded in a 6-coordinate geometry to three La and three Al atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to six La and two equivalent Ni atoms. In the second Al site, Al is bonded in a 5-coordinate geometry to nine La and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CdRu by Materials Project

La4RuCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All La–Ru bond lengths are 3.00 Å. All La–Cd bond lengths are 3.66 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two equivalent Cd atoms. Both La–Ru bond lengths are 2.86 Å. Both La–Cd bond lengths are 3.67 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Cd atoms. Both La–Ru bond lengths are 3.61 Å. Both La–Cd bond lengths are 3.46 Å. Ru is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of corner and face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CdCo by Materials Project

La4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both La–Co bond lengths are 3.57 Å. Both La–Cd bond lengths are 3.43 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both La–Co bond lengths are 2.88 Å. Both La–Cd bond lengths are 3.63 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All La–Co bond lengths are 2.91 Å. All La–Cd bond lengths are 3.62 Å. Co is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of face and corner-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La21Fe8Sn7C12 by Materials Project

La21Fe8Sn7C12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to three equivalent Sn and three equivalent C atoms to form distorted LaSn3C3 octahedra that share corners with six equivalent LaSn3C3 octahedra, edges with three equivalent LaSn3C3 octahedra, and a faceface with one LaSn6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. All La–Sn bond lengths are 3.39 Å. All La–C bond lengths are 2.70 Å. In the second La site, La is bonded in a distorted L-shaped geometry to three Sn and two equivalent C atoms. There are two shorter (3.42 Å) and one longer (3.96 Å) La–Sn bond lengths. Both La–C bond lengths are 2.60 Å. In the third La site, La is bonded to six equivalent Sn atoms to form face-sharing LaSn6 octahedra. All La–Sn bond lengths are 3.47 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine La atoms. In the second Sn site, Sn is bonded to twelve equivalent La atoms to form SnLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to four La and two equivalent Fe atoms to form distorted CLa4Fe2 octahedra that share corners with two equivalent SnLa12 cuboctahedra and edges with five equivalent CLa4Fe2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La21Fe8Bi7C12 by Materials Project

La21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both La–C bond lengths are 2.57 Å. There are two shorter (3.45 Å) and one longer (3.99 Å) La–Bi bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All La–C bond lengths are 2.67 Å. All La–Bi bond lengths are 3.42 Å. In the third La site, La is bonded in an octahedral geometry to six equivalent Bi atoms. All La–Bi bond lengths are 3.45 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.91 Å. C is bonded to four La and two equivalent Fe atoms to form distorted CLa4Fe2 octahedra that share corners with two equivalent BiLa12 cuboctahedra and edges with five equivalent CLa4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine La atoms. In the second Bi site, Bi is bonded to twelve equivalent La atoms to form BiLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa14(Cu3O14)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.65 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.36 Å) and one longer (2.76 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.47–2.98 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.57 Å. There are a spread of La–O bond distances ranging from 2.40–2.72 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 2.44–2.85 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.39–2.65 Å. There are a spread of La–O bond distances ranging from 2.68–2.90 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.49–2.61 Å. There are a spread of La–O bond distances ranging from 2.45–2.75 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.49–2.90 Å. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.46 Å) and one longer (2.74 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.65 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There is one shorter (1.92 Å) and one longer (2.01 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.04–2.32 Å. In the second Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of Nb–N bond distances ranging from 1.98–2.03 Å. There are one shorter (2.12 Å) and two longer (2.19 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.34 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. The Nb–N bond length is 1.95 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.32 Å. In the sixth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. The Nb–N bond length is 2.03 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.31 Å. In the seventh Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Nb–N bond distances ranging from 1.86–2.17 Å. There are two shorter (2.15 Å) and one longer (2.47 Å) Nb–O bond lengths. In the eighth Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form distorted corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There are a spread of Nb–N bond distances ranging from 1.91–2.41 Å. There are one shorter (2.11 Å) and one longer (2.21 Å) Nb–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, an edgeedge with one OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded to two La3+ and two Nb5+ atoms to form distorted NLa2Nb2 tetrahedra that share corners with two NLa3Nb tetrahedra, corners with two equivalent OLa2Nb2 tetrahedra, and an edgeedge with one OLa2Nb2 tetrahedra. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, corners with two equivalent OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent NLa3Nb tetrahedra and an edgeedge with one NLa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share corners with two equivalent NLa2Nb2 tetrahedra and an edgeedge with one OLa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share a cornercorner with one OLa2Nb2 tetrahedra, an edgeedge with one NLa2Nb2 tetrahedra, and an edgeedge with one OLa2Nb2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted corner-sharing OLa2Nb2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.46 Å) and one longer (2.64 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.41 Å) and one longer (2.88 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.43–2.85 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.70 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 2.45–2.92 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. Both La–N bond lengths are 2.45 Å. There are a spread of La–O bond distances ranging from 2.56–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.55 Å. There are a spread of La–O bond distances ranging from 2.47–2.70 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.44–2.86 Å. There are a spread of La–O bond distances ranging from 2.51–2.90 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.44–2.68 Å. There are a spread of La–O bond distances ranging from 2.43–2.58 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are one shorter (1.95 Å) and one longer (2.05 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.96–2.27 Å. In the second Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There is one shorter (1.94 Å) and one longer (1.98 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 1.98–2.21 Å. In the third Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. The Nb–N bond length is 1.92 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.42 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. In the fifth Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There is one shorter (1.92 Å) and one longer (2.02 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 1.93–2.35 Å. In the sixth Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are one shorter (2.02 Å) and one longer (2.11 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.88–2.36 Å. In the seventh Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. The Nb–N bond length is 1.87 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.24 Å. In the eighth Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form distorted corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of Nb–N bond distances ranging from 1.91–2.22 Å. There are one shorter (2.15 Å) and one longer (2.49 Å) Nb–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share corners with two equivalent OLa3Nb tetrahedra and an edgeedge with one OLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent NLa3Nb tetrahedra and corners with two equivalent OLa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent OLa3Nb tetrahedra and an edgeedge with one NLa3Nb tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CdPd by Materials Project

La4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All La–Pd bond lengths are 3.00 Å. All La–Cd bond lengths are 3.63 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both La–Pd bond lengths are 3.00 Å. Both La–Cd bond lengths are 3.68 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both La–Pd bond lengths are 3.71 Å. Both La–Cd bond lengths are 3.48 Å. Pd is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Si3O13 by Materials Project

La5Si3O13 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.92 Å. In the second La+2.80+ site, La+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the third La+2.80+ site, La+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La+2.80+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La+2.80+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent La+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La+2.80+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La+2.80+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl4 by Materials Project

Al4La crystallizes in the orthorhombic Imm2 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 sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.33–3.67 Å. In the second La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.34–3.60 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.56–2.67 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. There are two shorter (2.63 Å) and two longer (2.67 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four La and four Al atoms. Both Al–Al bond lengths are 2.66 Å. In the fourth Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra. There are two shorter (2.65 Å) and four longer (3.04 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra. There are three shorter (2.66 Å) and two longer (3.09 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. There are one shorter (2.57 Å) and two longer (2.64 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. The Al–Al bond length is 2.65 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to four La and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLa2TaTi2O12 by Materials Project

NaLa2Ti2TaO12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaLa2Ti2TaO12 sheet oriented in the (0, 0, 1) direction. Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.78 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.15 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.80 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–O bond distances ranging from 1.90–1.99 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.46 Å. Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.76–2.41 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ta atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Ti atom. In the third O site, O is bonded to four equivalent La, one Ti, and one Ta atom to form a mixture of distorted edge and corner-sharing OLa4TaTi octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fourth O site, O is bonded in a distorted single-bond geometry to four equivalent La and two Ti atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two equivalent Ta atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two equivalent Ta atoms. In the seventh O site, O is bonded to two equivalent La and two equivalent Ti atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the eighth O site, O is bonded to two equivalent La and two equivalent Ti atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 trigonal pyramids. In the ninth O site, O is bonded in a T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na and one O atom. In the eleventh O site, O is bonded in a distorted linear geometry to four La and two equivalent Ti atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four La and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CuGe6 by Materials Project

La2CuGe6 crystallizes in the orthorhombic Amm2 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 ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.16–3.36 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Cu and ten Ge atoms. All La–Cu bond lengths are 3.23 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.37 Å. Cu is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.42–2.45 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Cu, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.97 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent La and five Ge atoms. All Ge–Ge bond lengths are 2.97 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six La and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six La, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent La and five Ge atoms. The Ge–Ge bond length is 2.49 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(HoS2)11 by Materials Project

La4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ho–S bond distances ranging from 2.65–2.78 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ho–S bond distances ranging from 2.66–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.73 Å) and four longer (2.74 Å) Ho–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.49 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 trigonal bipyramids that share corners with four SLa2Ho3 trigonal bipyramids, corners with two SLaHo3 trigonal pyramids, edges with six SLa2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ho3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 trigonal bipyramids that share corners with six SLa2Ho3 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with two equivalent SLa2Ho3 square pyramids, edges with four SLa2Ho3 trigonal bipyramids, and an edgeedge with one SLaHo3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 square pyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa3Ho2 trigonal bipyramids, edges with three SLa2Ho3 square pyramids, edges with three SLa2Ho3 trigonal bipyramids, and edges with two equivalent SLaHo3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 square pyramids that share corners with four SLa2Ho3 square pyramids, corners with two equivalent SLa3Ho2 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with four SLa2Ho3 square pyramids, and edges with three SLa3Ho2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Ho3+ and three La+2.75+ atoms to form distorted SLa3Ho2 trigonal bipyramids that share corners with four SLa2Ho3 square pyramids, corners with two equivalent SLa2Ho3 trigonal bipyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SLa2Ho3 square pyramids, edges with six SLa2Ho3 trigonal bipyramids, and edges with three SLaHo3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Ho3+ and one La+2.75+ atom to form distorted SLaHo3 trigonal pyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa2Ho3 trigonal bipyramids, corners with five SLaHo3 trigonal pyramids, edges with two equivalent SLa2Ho3 square pyramids, and edges with three SLa3Ho2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the tenth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with five SLa2Ho3 trigonal bipyramids, corners with five SLaHo3 trigonal pyramids, edges with three SLa2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Ho3+ and three La+2.75+ atoms to form distorted SLa3Ho2 trigonal bipyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa2Ho3 trigonal bipyramids, a cornercorner with one SLaHo3 trigonal pyramid, edges with two equivalent SLa2Ho3 square pyramids, and edges with six SLa2Ho3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Al6CuAu by Materials Project

La2AuCuAl6 crystallizes in the tetragonal P4mm 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 four equivalent Cu and twelve Al atoms. All La–Cu bond lengths are 3.40 Å. There are a spread of La–Al bond distances ranging from 3.22–3.45 Å. In the second La site, La is bonded in a 8-coordinate geometry to four equivalent Au and twelve Al atoms. All La–Au bond lengths are 3.42 Å. There are a spread of La–Al bond distances ranging from 3.24–3.61 Å. Au is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.53 Å) and four longer (2.57 Å) Au–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.43 Å) and four longer (2.50 Å) Cu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four La and two equivalent Cu atoms. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four La and two equivalent Au atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to four equivalent La and one Au atom. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four equivalent La and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5ZnPb3 by Materials Project

La5ZnPb3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to two equivalent Zn and five Pb atoms to form a mixture of distorted edge, corner, and face-sharing LaZn2Pb5 pentagonal bipyramids. Both La–Zn bond lengths are 3.17 Å. There are a spread of La–Pb bond distances ranging from 3.32–3.63 Å. In the second La site, La is bonded to two equivalent Zn and five Pb atoms to form a mixture of distorted edge, corner, and face-sharing LaZn2Pb5 pentagonal bipyramids. Both La–Zn bond lengths are 3.16 Å. There are a spread of La–Pb bond distances ranging from 3.32–3.63 Å. In the third La site, La is bonded in a 6-coordinate geometry to six Pb atoms. There are four shorter (3.53 Å) and two longer (3.55 Å) La–Pb bond lengths. Zn is bonded to six La atoms to form face-sharing ZnLa6 octahedra. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine La atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Ru3 by Materials Project

La7Ru3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to four Ru atoms to form a mixture of distorted corner and edge-sharing LaRu4 tetrahedra. There are a spread of La–Ru bond distances ranging from 3.04–3.11 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of La–Ru bond distances ranging from 2.92–3.18 Å. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.75 Å) and one longer (2.88 Å) La–Ru bond lengths. In the fourth La site, La is bonded in a 2-coordinate geometry to three Ru atoms. There are a spread of La–Ru bond distances ranging from 2.76–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 7-coordinate geometry to seven La atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLaMg6 by Materials Project

CsMg6La crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Mg and two equivalent La atoms. There are a spread of Cs–Mg bond distances ranging from 3.59–3.76 Å. There are one shorter (4.14 Å) and one longer (4.15 Å) Cs–La bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Cs, seven Mg, and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.03–3.49 Å. The Mg–La bond length is 3.57 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Cs, seven Mg, and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.46 Å. The Mg–La bond length is 3.56 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, four Mg, and two equivalent La atoms. There are one shorter (2.86 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.56 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, four Mg, and two equivalent La atoms. The Mg–Mg bond length is 2.87 Å. Both Mg–La bond lengths are 3.55 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent La atoms. Both Mg–La bond lengths are 3.63 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent La atoms. Both Mg–La bond lengths are 3.55 Å. La is bonded to two equivalent Cs and ten Mg atoms to form a mixture of distorted corner and face-sharing LaCs2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗