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DOE OSTI2020

Materials Data on La12Au3I13 by Materials Project

La12Au3I13 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to one Au and five I atoms to form a mixture of edge and corner-sharing LaAuI5 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. The La–Au bond length is 3.06 Å. There are a spread of La–I bond distances ranging from 3.11–3.35 Å. In the second La site, La is bonded to two equivalent Au and four I atoms to form a mixture of edge and corner-sharing LaAu2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. Both La–Au bond lengths are 3.03 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Au and four I atoms to form LaAu2I4 octahedra that share corners with four equivalent LaAu2I4 octahedra and edges with nine LaAuI5 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. Both La–Au bond lengths are 3.01 Å. There are two shorter (3.35 Å) and two longer (3.42 Å) La–I bond lengths. Au is bonded to six La atoms to form AuLa6 octahedra that share an edgeedge with one ILa6 octahedra and edges with two equivalent AuLa6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the second I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the third I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the fourth I site, I is bonded to six equivalent La atoms to form ILa6 octahedra that share edges with three equivalent AuLa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaInNi5 by Materials Project

LaNi5In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal planar geometry to eighteen Ni and two In atoms. There are six shorter (2.86 Å) and twelve longer (3.20 Å) La–Ni bond lengths. Both La–In bond lengths are 3.28 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Ni and six In atoms. There are six shorter (3.01 Å) and six longer (3.26 Å) La–Ni bond lengths. All La–In bond lengths are 3.32 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Ni, and four In atoms. All Ni–Ni bond lengths are 2.46 Å. There are one shorter (2.63 Å) and three longer (2.95 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. There are six shorter (2.48 Å) and three longer (2.86 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to three La, seven Ni, and two equivalent In atoms to form a mixture of face, edge, and corner-sharing NiLa3In2Ni7 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.77 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–La bond lengths are 3.32 Å. There are a spread of In–Ni bond distances ranging from 2.63–2.95 Å. In the second In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. The In–La bond length is 3.28 Å. In the third In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–Ni bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Yb by Materials Project

YbLa3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve La atoms to form YbLa12 cuboctahedra that share corners with six equivalent YbLa12 cuboctahedra, corners with twelve LaLa8Yb4 cuboctahedra, edges with eighteen LaLa8Yb4 cuboctahedra, faces with eight equivalent YbLa12 cuboctahedra, and faces with twelve LaLa8Yb4 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.80 Å) Yb–La bond lengths. There are three inequivalent La sites. In the first La site, La is bonded to four equivalent Yb and eight La atoms to form LaLa8Yb4 cuboctahedra that share corners with four equivalent YbLa12 cuboctahedra, corners with fourteen LaLa8Yb4 cuboctahedra, edges with six equivalent YbLa12 cuboctahedra, edges with twelve LaLa8Yb4 cuboctahedra, faces with four equivalent YbLa12 cuboctahedra, and faces with sixteen LaLa8Yb4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–3.83 Å. In the second La site, La is bonded to four equivalent Yb and eight La atoms to form LaLa8Yb4 cuboctahedra that share corners with four equivalent YbLa12 cuboctahedra, corners with fourteen LaLa8Yb4 cuboctahedra, edges with six equivalent YbLa12 cuboctahedra, edges with twelve LaLa8Yb4 cuboctahedra, faces with four equivalent YbLa12 cuboctahedra, and faces with sixteen LaLa8Yb4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–3.83 Å. In the third La site, La is bonded to four equivalent Yb and eight La atoms to form LaLa8Yb4 cuboctahedra that share corners with four equivalent YbLa12 cuboctahedra, corners with fourteen LaLa8Yb4 cuboctahedra, edges with six equivalent YbLa12 cuboctahedra, edges with twelve LaLa8Yb4 cuboctahedra, faces with four equivalent YbLa12 cuboctahedra, and faces with sixteen LaLa8Yb4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–3.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4GdSc15(BO3)20 by Materials Project

GdLa4Sc15(BO3)20 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six O atoms. All Gd–O bond lengths are 2.43 Å. There are two 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 2.48–2.50 Å. In the second La site, La is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.48 Å) and two longer (2.49 Å) La–O bond lengths. There are seven inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the second Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the third Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.11–2.15 Å. In the fourth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the fifth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the sixth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the seventh Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.14 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.15 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–B bond length is 1.38 Å. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–Sc bond length is 2.08 Å. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Mg by Materials Project

MgLa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.50–3.70 Å. There are three inequivalent La sites. In the first La site, La is bonded to two equivalent Mg and ten La atoms to form a mixture of edge, face, and corner-sharing LaLa10Mg2 cuboctahedra. There are a spread of La–La bond distances ranging from 3.42–3.79 Å. In the second La site, La is bonded to four equivalent Mg and eight La atoms to form a mixture of distorted edge, face, and corner-sharing LaLa8Mg4 cuboctahedra. There are two shorter (3.70 Å) and two longer (3.79 Å) La–La bond lengths. In the third La site, La is bonded to four equivalent Mg and eight La atoms to form distorted LaLa8Mg4 cuboctahedra that share corners with ten equivalent LaLa8Mg4 cuboctahedra, edges with fourteen LaLa10Mg2 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. Both La–La bond lengths are 3.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Ce3Si8(S8I)4 by Materials Project

Ce3La9Si8(S8I)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.95–3.16 Å. The Ce–I bond length is 3.55 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.95–3.17 Å. The Ce–I bond length is 3.56 Å. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.96–3.16 Å. The Ce–I bond length is 3.56 Å. There are nine inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.98–3.15 Å. The La–I bond length is 3.54 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.98–3.15 Å. The La–I bond length is 3.54 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.97–3.15 Å. The La–I bond length is 3.54 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.99–3.14 Å. The La–I bond length is 3.53 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.98–3.14 Å. The La–I bond length is 3.53 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.96–3.32 Å. The La–I bond length is 3.35 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.96–3.33 Å. The La–I bond length is 3.35 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.96–3.34 Å. The La–I bond length is 3.35 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.96–3.34 Å. The La–I bond length is 3.35 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the seventh Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. In the eighth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ce3+, one La3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ce3+, one La3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ce3+, two La3+, and one Si4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ce3+, two La3+, and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ce3+, two La3+, and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ce3+, one La3+, and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ce3+, two La3+, and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ce3+, one La3+, and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ce3+, two La3+, and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-third S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-seventh S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. In the thirtieth S2- site, S2- is bonded in a 1-coordinate geometry to two Ce3+, one La3+, and one Si4+ atom. In the thirty-first S2- site, S2- is bonded in a 1-coordinate geometry to two Ce3+, one La3+, and one Si4+ atom. In the thirty-second S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two La3+, and one Si4+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two Ce3+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ce3+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa3(FeO3)4 by Materials Project

CaLa3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.83 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. In the third La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.76 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3 by Materials Project

SrLa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve La atoms to form SrLa12 cuboctahedra that share corners with six equivalent SrLa12 cuboctahedra, corners with twelve LaSr4La8 cuboctahedra, edges with eighteen LaSr4La8 cuboctahedra, faces with eight equivalent SrLa12 cuboctahedra, and faces with twelve LaSr4La8 cuboctahedra. There are six shorter (3.88 Å) and six longer (3.91 Å) Sr–La bond lengths. There are three inequivalent La sites. In the first La site, La is bonded to four equivalent Sr and eight La atoms to form LaSr4La8 cuboctahedra that share corners with four equivalent SrLa12 cuboctahedra, corners with fourteen LaSr4La8 cuboctahedra, edges with six equivalent SrLa12 cuboctahedra, edges with twelve LaSr4La8 cuboctahedra, faces with four equivalent SrLa12 cuboctahedra, and faces with sixteen LaSr4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.76–4.06 Å. In the second La site, La is bonded to four equivalent Sr and eight La atoms to form LaSr4La8 cuboctahedra that share corners with four equivalent SrLa12 cuboctahedra, corners with fourteen LaSr4La8 cuboctahedra, edges with six equivalent SrLa12 cuboctahedra, edges with twelve LaSr4La8 cuboctahedra, faces with four equivalent SrLa12 cuboctahedra, and faces with sixteen LaSr4La8 cuboctahedra. Both La–La bond lengths are 3.78 Å. In the third La site, La is bonded to four equivalent Sr and eight La atoms to form LaSr4La8 cuboctahedra that share corners with four equivalent SrLa12 cuboctahedra, corners with fourteen LaSr4La8 cuboctahedra, edges with six equivalent SrLa12 cuboctahedra, edges with twelve LaSr4La8 cuboctahedra, faces with four equivalent SrLa12 cuboctahedra, and faces with sixteen LaSr4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.76–4.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNi5Sn by Materials Project

LaNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.86 Å) and twelve longer (3.22 Å) La–Ni bond lengths. Both La–Sn bond lengths are 3.23 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.99 Å) and six longer (3.23 Å) La–Ni bond lengths. All La–Sn bond lengths are 3.35 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three La, seven Ni, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing NiLa3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. Both Ni–Sn bond lengths are 2.73 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Ni, and four Sn atoms. There are one shorter (2.61 Å) and three longer (2.99 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.86 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. There are one shorter (2.61 Å) and three longer (2.99 Å) Sn–Ni bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. There are one shorter (3.23 Å) and three longer (3.35 Å) Sn–La bond lengths. All Sn–Ni bond lengths are 2.73 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All Sn–La bond lengths are 3.35 Å. All Sn–Ni bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La11Sn10 by Materials Project

La11Sn10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.63 Å) and four longer (3.64 Å) La–Sn bond lengths. In the second La site, La is bonded to seven Sn atoms to form a mixture of distorted face and edge-sharing LaSn7 pentagonal bipyramids. There are a spread of La–Sn bond distances ranging from 3.15–3.83 Å. In the third La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.23–3.76 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.24–3.47 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight La atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight La atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 3.31 Å. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg by Materials Project

MgLa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and eight La atoms to form distorted MgLa8Mg4 cuboctahedra that share corners with eighteen LaLa5Mg7 cuboctahedra, edges with four equivalent LaLa4Mg8 cuboctahedra, edges with six equivalent MgLa8Mg4 cuboctahedra, faces with two equivalent MgLa8Mg4 cuboctahedra, and faces with ten LaLa5Mg7 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å. There are a spread of Mg–La bond distances ranging from 3.38–3.63 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and seven La atoms. There are a spread of Mg–La bond distances ranging from 3.38–3.65 Å. There are three inequivalent La sites. In the first La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with nine equivalent MgLa8Mg4 cuboctahedra, corners with nine equivalent LaLa5Mg7 cuboctahedra, edges with ten LaLa5Mg7 cuboctahedra, faces with three equivalent MgLa8Mg4 cuboctahedra, and faces with nine LaLa5Mg7 cuboctahedra. There are a spread of La–La bond distances ranging from 3.41–3.78 Å. In the second La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with nine equivalent MgLa8Mg4 cuboctahedra, corners with nine equivalent LaLa5Mg7 cuboctahedra, edges with ten LaLa5Mg7 cuboctahedra, faces with three equivalent MgLa8Mg4 cuboctahedra, and faces with nine LaLa5Mg7 cuboctahedra. Both La–La bond lengths are 3.62 Å. In the third La site, La is bonded to eight Mg and four La atoms to form distorted LaLa4Mg8 cuboctahedra that share edges with four equivalent MgLa8Mg4 cuboctahedra, edges with fourteen LaLa5Mg7 cuboctahedra, faces with four equivalent MgLa8Mg4 cuboctahedra, and faces with ten LaLa5Mg7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Y(MnSi)4 by Materials Project

La3Y(MnSi)4 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one La3Y(MnSi)4 sheet oriented in the (0, 0, 1) direction. there are three inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Si atoms. All La–Si bond lengths are 3.05 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.88 Å. All La–Mn bond lengths are 3.23 Å. There are four shorter (3.06 Å) and one longer (3.52 Å) La–Si bond lengths. In the third La site, La is bonded in a 4-coordinate geometry to four equivalent Si atoms. All La–Si bond lengths are 3.05 Å. Y is bonded in a 4-coordinate geometry to four equivalent La, four equivalent Mn, and four equivalent Si atoms. All Y–Mn bond lengths are 3.02 Å. All Y–Si bond lengths are 2.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Y and four Si atoms to form a mixture of distorted edge, face, and corner-sharing MnY2Si4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded to two equivalent La and four Si atoms to form a mixture of distorted edge, face, and corner-sharing MnLa2Si4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Mn–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Cd(FeO3)4 by Materials Project

La3Cd(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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 eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.86 Å. In the third La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.45 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the second O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the third O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two La and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to two La, two Fe, and one Cd atom. In the seventh O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the eighth O site, O is bonded to two La and two Fe atoms to form distorted edge-sharing OLa2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCe by Materials Project

CeLa is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Ce and six equivalent La atoms to form CeLa6Ce6 cuboctahedra that share corners with twelve CeLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, edges with twelve equivalent LaLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with twelve equivalent LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. In the second Ce site, Ce is bonded to six equivalent Ce and six La atoms to form CeLa6Ce6 cuboctahedra that share corners with five equivalent LaLa10Ce6 cuboctahedra, corners with twelve CeLa6Ce6 cuboctahedra, edges with ten LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with fifteen LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. In the third Ce site, Ce is bonded to six equivalent Ce and six La atoms to form CeLa6Ce6 cuboctahedra that share corners with five equivalent LaLa10Ce6 cuboctahedra, corners with twelve CeLa6Ce6 cuboctahedra, edges with ten LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with fifteen LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. There are two inequivalent La sites. In the first La site, La is bonded to six Ce and six equivalent La atoms to form LaLa6Ce6 cuboctahedra that share corners with twelve LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, edges with twelve LaLa6Ce6 cuboctahedra, faces with six equivalent LaLa6Ce6 cuboctahedra, and faces with twelve CeLa6Ce6 cuboctahedra. All La–La bond lengths are 3.55 Å. In the second La site, La is bonded to six Ce and ten equivalent La atoms to form LaLa10Ce6 cuboctahedra that share corners with ten CeLa6Ce6 cuboctahedra, corners with twelve LaLa6Ce6 cuboctahedra, edges with eight CeLa6Ce6 cuboctahedra, edges with sixteen LaLa6Ce6 cuboctahedra, faces with sixteen equivalent LaLa10Ce6 cuboctahedra, and faces with eighteen CeLa6Ce6 cuboctahedra. There are a spread of La–La bond distances ranging from 3.55–7.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Ni5S21 by Materials Project

La9Ni5S21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.10 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.10 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.03 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.09 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.11 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.08 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.11 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.06 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. There are ten inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the second Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.10 Å. In the third Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.07 Å. In the fourth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.16–3.09 Å. In the fifth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.09 Å. In the sixth Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the seventh Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.43–2.46 Å. In the eighth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.41–2.50 Å. In the ninth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.42–2.50 Å. In the tenth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.44–2.46 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the seventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the ninth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the tenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the fifteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the sixteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the seventeenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the nineteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twentieth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-first S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-second S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-third S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-fourth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(AlI)2 by Materials Project

La3(AlI)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to four Al and two equivalent I atoms. There are a spread of La–Al bond distances ranging from 3.21–3.33 Å. Both La–I bond lengths are 3.23 Å. In the second La site, La is bonded to three Al and four I atoms to form distorted edge-sharing LaAl3I4 pentagonal bipyramids. There are two shorter (3.19 Å) and one longer (3.31 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.32–3.54 Å. In the third La site, La is bonded in a 8-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.28–3.58 Å. There are one shorter (3.45 Å) and two longer (3.47 Å) La–I bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. There are one shorter (2.57 Å) and two longer (2.63 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the second I site, I is bonded to five La atoms to form distorted edge-sharing ILa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9(SbO)5 by Materials Project

La9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent La+2.78+ sites. In the first La+2.78+ site, La+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are four shorter (3.34 Å) and one longer (3.39 Å) La–Sb bond lengths. The La–O bond length is 2.41 Å. In the second La+2.78+ site, La+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.30–3.37 Å. The La–O bond length is 2.39 Å. In the third La+2.78+ site, La+2.78+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and four O2- atoms. There are one shorter (3.47 Å) and one longer (3.55 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five La+2.78+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent OLa4 tetrahedra and a cornercorner with one OLa5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La+2.78+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five La+2.78+ atoms to form distorted OLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La+2.78+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, a cornercorner with one OLa5 trigonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one OLa5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16Al13 by Materials Project

La16Al13 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of La–Al bond distances ranging from 3.26–3.57 Å. In the second La site, La is bonded in a 5-coordinate geometry to six Al atoms. There are a spread of La–Al bond distances ranging from 3.32–3.63 Å. In the third La site, La is bonded in a 6-coordinate geometry to seven Al atoms. There are a spread of La–Al bond distances ranging from 3.29–3.79 Å. In the fourth La site, La is bonded in a 1-coordinate geometry to nine Al atoms. There are a spread of La–Al bond distances ranging from 3.20–3.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to nine La and three equivalent Al atoms to form face-sharing AlLa9Al3 cuboctahedra. All Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to eight La and two Al atoms. The Al–Al bond length is 2.67 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eleven La atoms.

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