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DOE OSTI2020

Materials Data on La10Ga3Co7 by Materials Project

La10Co7Ga3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are ten inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to five Co and three Ga atoms. There are a spread of La–Co bond distances ranging from 2.93–3.06 Å. There are two shorter (3.24 Å) and one longer (3.40 Å) La–Ga bond lengths. In the second La site, La is bonded in a 8-coordinate geometry to five Co and three Ga atoms. There are a spread of La–Co bond distances ranging from 2.91–3.01 Å. There are two shorter (3.24 Å) and one longer (3.36 Å) La–Ga bond lengths. In the third La site, La is bonded in a 8-coordinate geometry to six Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.93–3.25 Å. Both La–Ga bond lengths are 3.18 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.99–3.17 Å. The La–Ga bond length is 3.39 Å. In the fifth La site, La is bonded in a 1-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.79–3.12 Å. Both La–Ga bond lengths are 3.29 Å. In the sixth La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.84–3.08 Å. Both La–Ga bond lengths are 3.32 Å. In the seventh La site, La is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are one shorter (2.77 Å) and two longer (3.00 Å) La–Co bond lengths. There are two shorter (3.20 Å) and one longer (3.35 Å) La–Ga bond lengths. In the eighth La site, La is bonded in a 6-coordinate geometry to five Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.89–3.21 Å. The La–Ga bond length is 3.45 Å. In the ninth La site, La is bonded in a 2-coordinate geometry to three Co and four Ga atoms. There are two shorter (2.86 Å) and one longer (3.67 Å) La–Co bond lengths. There are two shorter (3.16 Å) and two longer (3.18 Å) La–Ga bond lengths. In the tenth La site, La is bonded in a 7-coordinate geometry to four Co and three Ga atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) La–Co bond lengths. There are two shorter (3.25 Å) and one longer (3.50 Å) La–Ga bond lengths. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven La and two equivalent Co atoms. Both Co–Co bond lengths are 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six La and three Co atoms. The Co–Co bond length is 2.44 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to six La and three Co atoms. There are two shorter (2.31 Å) and one longer (2.56 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight La and one Co atom. The Co–Co bond length is 2.55 Å. In the fifth Co site, Co is bonded in a 9-coordinate geometry to six La, two Co, and one Ga atom. The Co–Ga bond length is 2.56 Å. In the sixth Co site, Co is bonded in a 9-coordinate geometry to six La, one Co, and two Ga atoms. There are one shorter (2.53 Å) and one longer (2.63 Å) Co–Ga bond lengths. In the seventh Co site, Co is bonded in a 1-coordinate geometry to seven La and two equivalent Co atoms. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15Cd2Rh5 by Materials Project

La15Rh5Cd2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a distorted water-like geometry to two equivalent Rh atoms. Both La–Rh bond lengths are 2.92 Å. In the second La site, La is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Rh bond lengths. There are two shorter (3.59 Å) and one longer (3.64 Å) La–Cd bond lengths. In the third La site, La is bonded in a distorted water-like geometry to four Rh and one Cd atom. There are two shorter (2.89 Å) and two longer (3.70 Å) La–Rh bond lengths. The La–Cd bond length is 3.46 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both La–Rh bond lengths are 3.65 Å. The La–Cd bond length is 3.49 Å. In the fifth La site, La is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.42 Å) and one longer (3.67 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.49 Å. In the sixth La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both La–Rh bond lengths are 2.91 Å. There are one shorter (3.73 Å) and one longer (3.79 Å) La–Cd bond lengths. In the seventh La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (3.02 Å) and one longer (3.07 Å) La–Rh bond lengths. In the eighth La site, La is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.92 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.73 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (2.95 Å) and one longer (3.22 Å) La–Rh bond lengths. In the tenth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 3.00 Å. In the eleventh La site, La is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All La–Rh bond lengths are 2.94 Å. All La–Cd bond lengths are 3.59 Å. In the twelfth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 2.99 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six La atoms. In the second Rh site, Rh is bonded in a 9-coordinate geometry to nine La atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to eight La atoms. In the fourth Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4B2CI5 by Materials Project

La4B2CI5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four B and four I1- atoms. There are three shorter (2.67 Å) and one longer (2.68 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.47 Å. In the second La+2.25+ site, La+2.25+ is bonded in a 7-coordinate geometry to two B and five I1- atoms. There are one shorter (2.67 Å) and one longer (2.69 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.72 Å. In the third La+2.25+ site, La+2.25+ is bonded to one C4- and five I1- atoms to form distorted edge-sharing LaCI5 octahedra. The La–C bond length is 2.30 Å. There are a spread of La–I bond distances ranging from 3.22–3.54 Å. In the fourth La+2.25+ site, La+2.25+ is bonded in a 7-coordinate geometry to two B and five I1- atoms. There are one shorter (2.67 Å) and one longer (2.69 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.28–3.75 Å. In the fifth La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four B and four I1- atoms. There are two shorter (2.67 Å) and two longer (2.68 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. In the sixth La+2.25+ site, La+2.25+ is bonded to one C4- and five I1- atoms to form distorted edge-sharing LaCI5 octahedra. The La–C bond length is 2.31 Å. There are a spread of La–I bond distances ranging from 3.23–3.55 Å. In the seventh La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four C4- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.82–2.84 Å. There are a spread of La–I bond distances ranging from 3.32–3.43 Å. In the eighth La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four C4- and four I1- atoms. There are three shorter (2.83 Å) and one longer (2.84 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.34–3.45 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to four La+2.25+ and three B atoms. There is two shorter (1.67 Å) and one longer (1.95 Å) B–B bond length. In the second B site, B is bonded in a distorted pentagonal planar geometry to two La+2.25+ and three B atoms. There is one shorter (1.60 Å) and one longer (1.67 Å) B–B bond length. In the third B site, B is bonded in a 5-coordinate geometry to two La+2.25+ and three B atoms. The B–B bond length is 1.67 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to four La+2.25+ and three B atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to five La+2.25+ and one C4- atom. The C–C bond length is 1.39 Å. In the second C4- site, C4- is bonded in a 2-coordinate geometry to five La+2.25+ and one C4- atom. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.25+ atoms. In the second I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the fourth I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.25+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.25+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.25+ atoms. In the ninth I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3InGe by Materials Project

La3GeIn crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are ten inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four In and two equivalent Ge atoms. There are two shorter (3.22 Å) and two longer (3.98 Å) La–In bond lengths. Both La–Ge bond lengths are 3.13 Å. In the second La site, La is bonded in a 4-coordinate geometry to two equivalent In and two equivalent Ge atoms. Both La–In bond lengths are 3.22 Å. Both La–Ge bond lengths are 3.10 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent In and four Ge atoms. Both La–In bond lengths are 3.92 Å. There are two shorter (3.16 Å) and two longer (3.20 Å) La–Ge bond lengths. In the fourth La site, La is bonded in a 4-coordinate geometry to four In and two equivalent Ge atoms. There are two shorter (3.22 Å) and two longer (3.99 Å) La–In bond lengths. Both La–Ge bond lengths are 3.12 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to four In and two Ge atoms. There are a spread of La–In bond distances ranging from 3.38–3.55 Å. There are one shorter (3.20 Å) and one longer (3.22 Å) La–Ge bond lengths. In the sixth La site, La is bonded in a 6-coordinate geometry to three In and three Ge atoms. There are a spread of La–In bond distances ranging from 3.35–3.54 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.34 Å. In the seventh La site, La is bonded in a 6-coordinate geometry to three In and three Ge atoms. There are a spread of La–In bond distances ranging from 3.35–3.42 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.49 Å. In the eighth La site, La is bonded in a 6-coordinate geometry to three In and three Ge atoms. There are a spread of La–In bond distances ranging from 3.34–3.59 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.31 Å. In the ninth La site, La is bonded in a 5-coordinate geometry to one In and four Ge atoms. The La–In bond length is 3.36 Å. There are a spread of La–Ge bond distances ranging from 3.21–3.71 Å. In the tenth La site, La is bonded to two In and three Ge atoms to form distorted edge-sharing LaIn2Ge3 trigonal bipyramids. There are one shorter (3.31 Å) and one longer (3.32 Å) La–In bond lengths. There are two shorter (3.60 Å) and one longer (3.72 Å) La–Ge bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight La atoms. In the second In site, In is bonded in a 10-coordinate geometry to nine La and one In atom. The In–In bond length is 3.05 Å. In the third In site, In is bonded in a 10-coordinate geometry to nine La and one Ge atom. The In–Ge bond length is 3.05 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to nine La and one In atom. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to eight La and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ge6(Pd2Pt)2 by Materials Project

La3Ge6(PtPd2)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.28 Å) and four longer (3.45 Å) La–Ge bond lengths. In the third La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.27 Å) and four longer (3.45 Å) La–Ge bond lengths. In the fourth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.44 Å) La–Ge bond lengths. In the fifth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the sixth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.39 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.55 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.56 Å) Pt–Ge bond lengths. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.57 Å) Pt–Ge bond lengths. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.56 Å) Pt–Ge bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.54 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.55 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four La and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the sixth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the eighth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7La7Th2Ti18O54 by Materials Project

Na7Th2La7Ti18O54 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.80 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Na–O bond distances ranging from 2.55–3.02 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.74 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.54–2.74 Å. In the fifth Na site, Na is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.98 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.89 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.74 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.39–2.74 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.38–2.80 Å. There are seven 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 2.41–3.11 Å. In the second La site, La is bonded to twelve O atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.47–3.04 Å. In the third 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 2.47–3.10 Å. In the fourth 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 2.47–3.07 Å. In the fifth 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 2.47–3.09 Å. In the sixth 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 2.48–3.07 Å. In the seventh 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 2.43–3.04 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Ti–O bond distances ranging from 1.86–2.07 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O site, O is bonded in a 5-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted linear geometry to two equivalent La and two Ti atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the tenth O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the thirteenth O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two equivalent La and two Ti atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to one Na, one Th, one La, and two equivalent Ti atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to one Na, one Th, one La, and two equivalent Ti atoms. In the twenty-second O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two equivalent Th, and two Ti atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Na, one Th, and two equivalent Ti atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, one Th, and two equivalent Ti atoms. In the twenty-fifth O site, O is bonded to two equivalent Na, two equivalent Th, and two Ti atoms to form distorted ONa2Th2Ti2 octahedra that share corners with five ONa2La2Ti2 octahedra and edges with four equivalent ONa2Th2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Th, one La, and two equivalent Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Th, one La, and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve La atoms to form MgLa12 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with six equivalent MgLa12 cuboctahedra, edges with twelve LaLa10Mg2 cuboctahedra, and faces with twenty LaLa10Mg2 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.70 Å) Mg–La bond lengths. There are eight inequivalent La sites. In the first La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are a spread of La–La bond distances ranging from 3.59–3.80 Å. In the second La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are three shorter (3.59 Å) and three longer (3.70 Å) La–La bond lengths. In the third La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. All La–La bond lengths are 3.68 Å. In the fourth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are four shorter (3.65 Å) and two longer (3.80 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are two shorter (3.65 Å) and one longer (3.80 Å) La–La bond lengths. In the sixth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. In the seventh La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. All La–Mg bond lengths are 3.70 Å. There are three shorter (3.68 Å) and three longer (3.70 Å) La–La bond lengths. In the eighth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. Both La–Mg bond lengths are 3.61 Å. There are a spread of La–La bond distances ranging from 3.59–3.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ni7P5 by Materials Project

La3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.96 Å) and four longer (3.06 Å) La–P bond lengths. In the second La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of La–P bond distances ranging from 2.97–3.07 Å. In the third La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.06 Å. In the fourth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.05 Å. In the fifth La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (3.05 Å) and four longer (3.06 Å) La–P bond lengths. In the sixth La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are four shorter (3.05 Å) and two longer (3.06 Å) La–P bond lengths. In the seventh La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.06 Å. In the eighth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.06 Å. In the ninth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.06 Å. In the tenth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.03–3.06 Å. In the eleventh La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.07 Å. In the twelfth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.03–3.06 Å. There are twenty-eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the third Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the sixth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the seventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.39 Å. In the eighth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two equivalent LaP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the ninth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.42 Å. In the tenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.43 Å. In the eleventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.37 Å. In the twelfth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.40 Å. In the thirteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the fourteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the fifteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the sixteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.34 Å) Ni–P bond lengths. In the seventeenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.30 Å) and one longer (2.35 Å) Ni–P bond lengths. In the eighteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.35 Å. In the nineteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.42 Å) Ni–P bond lengths. In the twentieth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.41 Å. In the twenty-first Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.39 Å) Ni–P bond lengths. In the twenty-second Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-third Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.38 Å) Ni–P bond lengths. In the twenty-fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-fifth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.40 Å) Ni–P bond lengths. In the twenty-sixth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.18 Å) and two longer (2.36 Å) Ni–P bond lengths. In the twenty-seventh Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.15 Å) and two longer (2.37 Å) Ni–P bond lengths. In the twenty-eighth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. There are twenty inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six La+2.67+ and three Ni1+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to six La+2.67+ and three Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four La+2.67+ and five Ni1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four La+2.67+ and five Ni1+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Pt7 by Materials Project

La23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.96 Å) and one longer (3.00 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.70 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All La–Pt bond lengths are 3.02 Å. In the third La site, La is bonded in a 3-coordinate geometry to two equivalent Pt and one Cd atom. Both La–Pt bond lengths are 3.71 Å. The La–Cd bond length is 3.52 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.94 Å) and two longer (3.71 Å) La–Pt bond lengths. The La–Cd bond length is 3.50 Å. In the fifth La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both La–Pt bond lengths are 2.97 Å. There are one shorter (3.72 Å) and one longer (3.76 Å) La–Cd bond lengths. In the sixth La site, La is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.55 Å) and one longer (3.72 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.50 Å. In the seventh La site, La is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (3.04 Å) and one longer (3.16 Å) La–Pt bond lengths. In the eighth La site, La is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. All La–Pt bond lengths are 2.99 Å. There are two shorter (3.60 Å) and one longer (3.65 Å) La–Cd bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All La–Pt bond lengths are 3.00 Å. All La–Cd bond lengths are 3.59 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to eight La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. There are one shorter (3.27 Å) and two longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form distorted face-sharing CdLa9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ta22O62 by Materials Project

La5Ta22O62 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.52 Å) and four longer (2.71 Å) La–O bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.58–2.78 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. In the fourth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.56–3.25 Å. In the fifth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.55–3.26 Å. There are nine inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the fourth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the fifth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the sixth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the seventh Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the eighth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the ninth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. The O–Ta bond length is 1.99 Å. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.92 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.91 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one La and two equivalent Ta atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.98 Å. In the eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.94 Å. In the ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.09 Å. In the twelfth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the thirteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fourteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fifteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the sixteenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. The O–Ta bond length is 2.02 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.08 Å. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.96 Å. In the twenty-seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.95 Å. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.05 Å. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-sixth O site, O is bonded to two La and two Ta atoms to form corner-sharing OLa2Ta2 tetrahedra. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the fortieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the forty-first O site, O is bonded in a distorted T-shaped geometry to one La and two equivalent Ta atoms. In the forty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Rh7 by Materials Project

La23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both La–Rh bond lengths are 2.91 Å. There are one shorter (3.70 Å) and one longer (3.76 Å) La–Cd bond lengths. In the second La site, La is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.97 Å) and one longer (3.08 Å) La–Rh bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.70 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.94 Å) and one longer (2.99 Å) La–Rh bond lengths. There are two shorter (3.62 Å) and one longer (3.65 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both La–Rh bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 2.98 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.91 Å) and two longer (3.66 Å) La–Rh bond lengths. The La–Cd bond length is 3.46 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.52 Å) and one longer (3.65 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.46 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All La–Rh bond lengths are 2.93 Å. All La–Cd bond lengths are 3.65 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight La atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Ni7 by Materials Project

La23Ni7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two Cd atoms. Both La–Ni bond lengths are 2.90 Å. There are one shorter (3.67 Å) and one longer (3.72 Å) La–Cd bond lengths. In the second La site, La is bonded in a distorted T-shaped geometry to three Ni atoms. There are two shorter (2.98 Å) and one longer (3.04 Å) La–Ni bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Ni and two equivalent Cd atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) La–Ni bond lengths. Both La–Cd bond lengths are 3.68 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are two shorter (2.93 Å) and one longer (2.94 Å) La–Ni bond lengths. There are two shorter (3.60 Å) and one longer (3.65 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 1-coordinate geometry to two equivalent Ni and one Cd atom. Both La–Ni bond lengths are 3.67 Å. The La–Cd bond length is 3.47 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All La–Ni bond lengths are 2.96 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Ni and one Cd atom. There are two shorter (2.87 Å) and two longer (3.65 Å) La–Ni bond lengths. The La–Cd bond length is 3.47 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Ni and two equivalent Cd atoms. There are one shorter (3.51 Å) and one longer (3.65 Å) La–Ni bond lengths. Both La–Cd bond lengths are 3.45 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All La–Ni bond lengths are 2.91 Å. All La–Cd bond lengths are 3.63 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight La atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Ir7 by Materials Project

La23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both La–Ir bond lengths are 2.92 Å. There are one shorter (3.72 Å) and one longer (3.77 Å) La–Cd bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to three Ir atoms. There are two shorter (2.99 Å) and one longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.72 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Ir bond lengths. There are two shorter (3.64 Å) and one longer (3.67 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both La–Ir bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All La–Ir bond lengths are 2.99 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.93 Å) and two longer (3.68 Å) La–Ir bond lengths. The La–Cd bond length is 3.48 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.51 Å) and one longer (3.65 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.48 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All La–Ir bond lengths are 2.94 Å. All La–Cd bond lengths are 3.67 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight La atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Li25La7Nb8O48 by Materials Project

Li25Sr5La7Nb8O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one NbO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. In the third Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.83–1.91 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.57 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and a faceface with one NbO6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 26°. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. In the sixth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.26 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two NbO6 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Li–O bond distances ranging from 1.83–2.17 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one NbO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the tenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two NbO6 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.85–2.02 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.84–2.51 Å. In the twelfth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two NbO5 trigonal bipyramids, and an edgeedge with one NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.21 Å. In the thirteenth Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.78–1.87 Å. In the fourteenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. In the fifteenth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.89 Å) and one longer (1.93 Å) Li–O bond length. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.82–2.24 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and a cornercorner with one NbO6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the eighteenth Li site, Li is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.85–1.92 Å. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three NbO6 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.91–2.21 Å. In the twentieth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two NbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the twenty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.87 Å) and one longer (2.19 Å) Li–O bond lengths. In the twenty-second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the twenty-third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one NbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Li–O bond distances ranging from 1.87–2.19 Å. In the twenty-fourth Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.58 Å. In the twenty-fifth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.99 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.72 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.72 Å. In the fifth Sr site, Sr is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.02 Å. There are seven inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.36–2.56 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 2.42–2.78 Å. In the third La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.36–2.61 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.42–2.65 Å. In the fifth 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 2.39–2.96 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.69 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a faceface with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.89–2.77 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.71 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.10 Å. In the fifth Nb site, Nb is bonded to five O atoms to form distorted NbO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.04 Å. In the sixth Nb site, Nb is bonded to five O atoms to form distorted NbO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.04 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.94–2.26 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five LiO4 tetrahedra and corners with two LiO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Li, two La, and one Nb atom. In the second O site, O is bonded in a 7-coordinate geometry to four Li, one Sr, one La, and one Nb atom. In the third O site, O is bonded in a 4-coordinate geometry to two Li, one La, and one Nb atom. In the fourth O site, O is bonded to one Li, two La, and one Nb atom to form distorted corner-sharing OLiLa2Nb tetrahedra. In the fifth O site, O is bonded to one Li, two La, and one Nb atom to form distorted OLiLa2Nb tetrahedra that share corners with four OLiLa2Nb tetrahedra and an edgeedge with one OSrLiLaNb tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to one Li, two La, and one Nb atom. In the seventh O site, O is bonded to one Li, two La, and one Nb atom to form distorted corner-sharing OLiLa2Nb tetrahedra. In the eighth O site, O is bonded to one Li, one Sr, one La, and one Nb atom to form distorted OSrLiLaNb tetrahedra that share corners with four OLiLa2Nb tetrahedra and an edgeedge with one OSrLiLaNb tetrahedra. In the ninth O site, O is bonded in a 4-coordinate geometry to two Li, one Sr, one La, and one Nb atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Li, one La, and one Nb atom. In the eleventh O site, O is bonded to one Li, two La, and one Nb atom to form distorted OLiLa2Nb tetrahedra that share corners with three OLiLa2Nb tetrahedra and edges with two OSrLiLaNb tetrahedra. In the twelfth O site, O is bonded in a 5-coordinate geometry to four Li and one La atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Nb atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Li, one Sr, one La, and one Nb atom. In the fifteenth O site, O is bonded t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4TaCo33 by Materials Project

La4TaCo33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to one Ta and eighteen Co atoms. The La–Ta bond length is 3.20 Å. There are a spread of La–Co bond distances ranging from 3.00–3.38 Å. In the second La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.03–3.27 Å. In the third La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.01–3.27 Å. In the fourth La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.00–3.26 Å. Ta is bonded in a 1-coordinate geometry to one La and thirteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.39–2.71 Å. There are twenty-one inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.65 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.73 Å. In the third Co site, Co is bonded to two La and ten Co atoms to form distorted CoLa2Co10 cuboctahedra that share corners with fourteen CoLa3TaCo8 cuboctahedra, edges with two CoLa3TaCo8 cuboctahedra, and faces with fourteen CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.67 Å. In the fourth Co site, Co is bonded to two La, one Ta, and nine Co atoms to form distorted CoLa2TaCo9 cuboctahedra that share corners with twelve CoLa3Co9 cuboctahedra, edges with four CoLa3Co9 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.76 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.66 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.56 Å. In the eighth Co site, Co is bonded to two La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with fourteen CoLa3TaCo8 cuboctahedra, edges with eight CoLa3Co9 cuboctahedra, and faces with ten CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the ninth Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.54 Å. In the tenth Co site, Co is bonded to two La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with sixteen CoLa3TaCo8 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with twelve CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.59 Å. In the eleventh Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with sixteen CoLa3TaCo8 cuboctahedra, edges with eight CoLa3Co9 cuboctahedra, and faces with nine CoLa3TaCo8 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.60 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with seventeen CoLa3Co9 cuboctahedra, edges with nine CoLa3TaCo8 cuboctahedra, and faces with twelve CoLa3Co9 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.59 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with fourteen CoLa3Co9 cuboctahedra, edges with six CoLa3TaCo8 cuboctahedra, and faces with thirteen CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.50–2.58 Å. In the fourteenth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with fifteen CoLa3Co9 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.49–2.56 Å. In the fifteenth Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. The Co–Co bond length is 2.60 Å. In the sixteenth Co site, Co is bonded to three La, one Ta, and eight Co atoms to form distorted CoLa3TaCo8 cuboctahedra that share corners with seventeen CoLa3Co9 cuboctahedra, edges with five CoLa3TaCo8 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. In the seventeenth Co site, Co is bonded to three La, one Ta, and eight Co atoms to form distorted CoLa3TaCo8 cuboctahedra that share corners with fifteen CoLa3TaCo8 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with ten CoLa3TaCo8 cuboctahedra. In the eighteenth Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. The Co–Co bond length is 2.58 Å. In the nineteenth Co site, Co is bonded in a 2-coordinate geometry to one La and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the twentieth Co site, Co is bonded in a 2-coordinate geometry to one La and thirteen Co atoms. In the twenty-first Co site, Co is bonded in a 1-coordinate geometry to one La, one Ta, and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY by Materials Project

LaY is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa6Y6 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. There are six shorter (3.68 Å) and three longer (3.77 Å) La–La bond lengths. All La–Y bond lengths are 3.70 Å. In the second La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with nine LaLa6Y6 cuboctahedra, edges with twelve YLa6Y6 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the third La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with fifteen LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. All La–La bond lengths are 3.68 Å. All La–Y bond lengths are 3.65 Å. In the fourth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the fifth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with three equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. There are three shorter (3.56 Å) and six longer (3.68 Å) Y–Y bond lengths. In the second Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with six equivalent LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with eight LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the third Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa6Y6 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the fourth Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–La bond lengths are 3.65 Å. All Y–Y bond lengths are 3.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY by Materials Project

LaY is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with eight YLa3Y9 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. There are six shorter (3.69 Å) and three longer (3.73 Å) La–La bond lengths. All La–Y bond lengths are 3.63 Å. In the second La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. In the third La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with three equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All La–La bond lengths are 3.69 Å. All La–Y bond lengths are 3.67 Å. In the fourth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa9Y3 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. In the fifth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa9Y3 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with fifteen YLa6Y6 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. There are three shorter (3.54 Å) and six longer (3.69 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–Y bond lengths are 3.69 Å. In the third Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. All Y–Y bond lengths are 3.69 Å. In the fourth Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–La bond lengths are 3.67 Å. All Y–Y bond lengths are 3.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12Fe2I17 by Materials Project

La12Fe2I17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Fe bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.20–3.44 Å. In the second La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Fe bond length is 2.93 Å. There are a spread of La–I bond distances ranging from 3.28–3.43 Å. In the third La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Fe bond length is 3.03 Å. There are a spread of La–I bond distances ranging from 3.30–3.45 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.47 Å. There are a spread of La–I bond distances ranging from 3.26–3.67 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.53 Å. There are a spread of La–I bond distances ranging from 3.30–3.72 Å. In the sixth La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The La–Fe bond length is 2.92 Å. There are a spread of La–I bond distances ranging from 3.22–3.50 Å. Fe is bonded in an octahedral geometry to six La atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a T-shaped geometry to three La atoms. In the second I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the sixth I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the seventh I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three La atoms. In the ninth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms.

36 MATERIALS SCIENCE↗