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At least 613 records · Page 34
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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↗
DOE OSTI2020

Materials Data on La23Mg4Rh7 by Materials Project

Mg4La23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. There are one shorter (3.20 Å) and two longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–La bond distances ranging from 3.49–3.77 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine La atoms to form face-sharing MgLa9Mg3 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.52–3.75 Å. There are nine inequivalent La sites. In the first La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.87 Å) and one longer (2.94 Å) La–Rh bond lengths. In the second La site, La is bonded in a distorted water-like geometry to one Mg and four Rh atoms. There are two shorter (2.92 Å) and two longer (3.72 Å) La–Rh bond lengths. In the third La site, La is bonded in a 3-coordinate geometry to one Mg and two equivalent Rh atoms. Both La–Rh bond lengths are 3.69 Å. In the fourth La site, La is bonded in a 4-coordinate geometry to two equivalent Mg and two Rh atoms. There are one shorter (3.51 Å) and one longer (3.69 Å) La–Rh bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (3.02 Å) and one longer (3.10 Å) La–Rh bond lengths. In the sixth La site, La is bonded in a 3-coordinate geometry to three Mg and three Rh atoms. There are two shorter (2.94 Å) and one longer (2.98 Å) La–Rh bond lengths. In the seventh La site, La is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both La–Rh bond lengths are 2.93 Å. In the eighth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 3.01 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All La–Rh bond lengths are 2.94 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Mg4Ir7 by Materials Project

Mg4La23Ir7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine La atoms to form face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–La bond distances ranging from 3.52–3.76 Å. In the second Mg site, Mg is bonded to three Mg and nine La atoms to form a mixture of face and corner-sharing MgLa9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–La bond distances ranging from 3.49–3.80 Å. There are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 2.93 Å. In the second La site, La is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (3.00 Å) and one longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.89 Å) and one longer (2.94 Å) La–Ir bond lengths. In the fourth La site, La is bonded in a 3-coordinate geometry to three Mg and three Ir atoms. There are two shorter (2.94 Å) and one longer (2.97 Å) La–Ir bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to one Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 3.69 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 2.98 Å. In the seventh La site, La is bonded in a distorted water-like geometry to one Mg and four Ir atoms. There are two shorter (2.93 Å) and two longer (3.68 Å) La–Ir bond lengths. In the eighth La site, La is bonded in a 4-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (3.54 Å) and one longer (3.67 Å) La–Ir bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All La–Ir bond lengths are 2.93 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La13(B2O13)2 by Materials Project

La13(B2O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent La sites. In the first La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.44–2.68 Å. In the second 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 2.38–2.68 Å. In the third 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 2.40–2.66 Å. In the fourth 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 2.40–2.63 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 2.41–2.77 Å. In the sixth 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 2.30–3.04 Å. In the seventh 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 2.30–3.20 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the seventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eighth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the ninth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the tenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eleventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirteenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6S3(OF4)2 by Materials Project

La6S3(OF4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both La–S bond lengths are 3.03 Å. There are a spread of La–F bond distances ranging from 2.39–2.54 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both La–S bond lengths are 3.02 Å. There are a spread of La–F bond distances ranging from 2.41–2.55 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both La–S bond lengths are 3.04 Å. The La–O bond length is 2.38 Å. There are a spread of La–F bond distances ranging from 2.48–2.55 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both La–S bond lengths are 3.05 Å. The La–O bond length is 2.42 Å. There are a spread of La–F bond distances ranging from 2.45–2.58 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both La–S bond lengths are 3.01 Å. The La–O bond length is 2.41 Å. There are a spread of La–F bond distances ranging from 2.50–2.53 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both La–S bond lengths are 3.01 Å. The La–O bond length is 2.34 Å. There are a spread of La–F bond distances ranging from 2.50–2.57 Å. In the seventh La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2-, two equivalent O2-, and three F1- atoms. There are two shorter (3.11 Å) and two longer (3.19 Å) La–S bond lengths. Both La–O bond lengths are 2.48 Å. There are a spread of La–F bond distances ranging from 2.43–2.57 Å. In the eighth La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2-, three O2-, and two F1- atoms. There are two shorter (3.12 Å) and two longer (3.32 Å) La–S bond lengths. There are one shorter (2.42 Å) and two longer (2.44 Å) La–O bond lengths. There are one shorter (2.49 Å) and one longer (2.59 Å) La–F bond lengths. In the ninth La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2-, two equivalent O2-, and three F1- atoms. There are two shorter (3.11 Å) and two longer (3.16 Å) La–S bond lengths. Both La–O bond lengths are 2.49 Å. There are a spread of La–F bond distances ranging from 2.43–2.55 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to four S2-, one O2-, and four F1- atoms. There are two shorter (2.98 Å) and two longer (3.19 Å) La–S bond lengths. The La–O bond length is 2.41 Å. There are a spread of La–F bond distances ranging from 2.39–2.63 Å. In the eleventh La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2-, three O2-, and two F1- atoms. There are two shorter (3.16 Å) and two longer (3.29 Å) La–S bond lengths. There are one shorter (2.40 Å) and two longer (2.41 Å) La–O bond lengths. There are one shorter (2.49 Å) and one longer (2.56 Å) La–F bond lengths. In the twelfth La3+ site, La3+ is bonded in a 9-coordinate geometry to four S2-, one O2-, and four F1- atoms. There are two shorter (3.03 Å) and two longer (3.13 Å) La–S bond lengths. The La–O bond length is 2.41 Å. There are a spread of La–F bond distances ranging from 2.38–2.64 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to six La3+, three O2-, and seven F1- atoms. There are two shorter (3.34 Å) and one longer (3.53 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.13–3.45 Å. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six La3+, two equivalent O2-, and eight F1- atoms. Both S–O bond lengths are 3.31 Å. There are a spread of S–F bond distances ranging from 3.13–3.49 Å. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six La3+, three O2-, and seven F1- atoms. There are two shorter (3.29 Å) and one longer (3.41 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.12–3.41 Å. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to six La3+, four O2-, and six F1- atoms. There are a spread of S–O bond distances ranging from 3.30–3.50 Å. There are a spread of S–F bond distances ranging from 3.16–3.43 Å. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to six La3+, two O2-, and eight F1- atoms. There are one shorter (3.43 Å) and one longer (3.45 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.18–3.27 Å. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six La3+, two O2-, and eight F1- atoms. There are one shorter (3.38 Å) and one longer (3.43 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.21–3.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and four S2- atoms to form OLa4S4 tetrahedra that share corners with four OLa4S4 tetrahedra, corners with seven FLa4S3 tetrahedra, an edgeedge with one FLa4S3 tetrahedra, edges with two equivalent OLa4S4 tetrahedra, faces with two equivalent OLa4S4 tetrahedra, and faces with three FLa4S3 tetrahedra. In the second O2- site, O2- is bonded to four La3+ and four S2- atoms to form OLa4S4 tetrahedra that share corners with four OLa4S4 tetrahedra, corners with seven FLa4S3 tetrahedra, an edgeedge with one FLa4S3 tetrahedra, edges with two equivalent OLa4S4 tetrahedra, and faces with five FLa4S4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ and four S2- atoms to form OLa4S4 tetrahedra that share corners with four OLa4S4 tetrahedra, corners with seven FLa4S3 tetrahedra, an edgeedge with one FLa4S3 tetrahedra, edges with two equivalent OLa4S4 tetrahedra, and faces with five FLa4S3 tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ and four S2- atoms to form distorted OLa4S4 tetrahedra that share corners with two OLa4S4 tetrahedra, corners with nine FLa4S3 tetrahedra, an edgeedge with one FLa4S3 tetrahedra, edges with two equivalent OLa4S4 tetrahedra, faces with two equivalent OLa4S4 tetrahedra, and faces with three FLa4S3 tetrahedra. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ and one S2- atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three La3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three La3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three La3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four La3+ and three S2- atoms to form distorted FLa4S3 tetrahedra that share corners with two equivalent FLa4S4 tetrahedra, corners with three OLa4S4 tetrahedra, edges with seven FLa4S3 tetrahedra, a faceface with one FLa4S4 tetrahedra, and faces with two equivalent OLa4S4 tetrahedra. In the eighth F1- site, F1- is bonded to four La3+ and three S2- atoms to form distorted FLa4S3 tetrahedra that share corners with two equivalent OLa4S4 tetrahedra, corners with three FLa4S4 tetrahedra, an edgeedge with one OLa4S4 tetrahedra, edges with six FLa4S3 tetrahedra, a faceface with one FLa4S4 tetrahedra, and faces with two equivalent OLa4S4 tetrahedra. In the ninth F1- site, F1- is bonded to four La3+ and three S2- atoms to form FLa4S3 tetrahedra that share a cornercorner with one FLa4S4 tetrahedra, corners with four OLa4S4 tetrahedra, edges with seven FLa4S3 tetrahedra, and faces with three OLa4S4 tetrahedra. In the tenth F1- site, F1- is bonded to four La3+ and three S2- atoms to form FLa4S3 tetrahedra that share corners with two equivalent FLa4S4 tetrahedra, corners with three OLa4S4 tetrahedra, an edgeedge with one OLa4S4 tetrahedra, edges with six FLa4S3 tetrahedra, a faceface with one OLa4S4 tetrahedra, and faces with two equivalent FLa4S4 tetrahedra. In the eleventh F1- site, F1- is bonded to four La3+ and three S2- atoms to form distorted FLa4S3 tetrahedra that share corners with two equivalent FLa4S4 tetrahedra, corners with three OLa4S4 tetrahedra, an edgeedge with one OLa4S4 tetrahedra, edges with six FLa4S3 tetrahedra, and faces with three OLa4S4 tetrahedra. In the twelfth F1- site, F1- is bonded to four La3+ and three S2- atoms to form distorted FLa4S3 tetrahedra that share corners with five OLa4S4 tetrahedra, an edgeedge with one OLa4S4 tetrahedra, edges with six FLa4S3 tetrahedra, a faceface with one OLa4S4 tetrahedra, and faces with two equivalent FLa4S4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to three La3+ and six S2- atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three La3+ and six S2- atoms. In the fifteenth F1- site, F1- is bonded to four La3+ and four S2- atoms to form FLa4S4 tetrahedra that share corners with five OLa4S4 tetrahedra, corners with six FLa4S4 tetrahedra, edges with three FLa4S4 tetrahedra, faces with two equivalent OLa4S4 tetrahedra, and faces with three FLa4S3 tetrahedra. In the sixteenth F1- site, F1- is bonded to four La3+ and four S2- atoms to form FLa4S4 tetrahedra that share corners with five OLa4S4 tetrahedra, corners with six FLa4S3 tetrahedra, edges with three FLa4S4 tetrahedra, faces with two equivalent OLa4S4 tetrahedra, and faces with three FLa4S3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3MnO7 by Materials Project

La3MnO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.68 Å. In the second La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–3.00 Å. In the third La+2.33+ site, La+2.33+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.50–3.05 Å. In the fourth La+2.33+ site, La+2.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.69 Å. In the fifth La+2.33+ site, La+2.33+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–3.01 Å. In the sixth La+2.33+ site, La+2.33+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.51–3.05 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.13 Å. In the second Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.13 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five La+2.33+ and one Mn7+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four La+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La+2.33+ and one Mn7+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7P12Pd17 by Materials Project

La7Pd17P12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to nine Pd and six P atoms. There are a spread of La–Pd bond distances ranging from 3.18–3.41 Å. There are a spread of La–P bond distances ranging from 3.07–3.24 Å. In the second La site, La is bonded in a 12-coordinate geometry to ten Pd and six P atoms. There are a spread of La–Pd bond distances ranging from 3.20–3.50 Å. There are a spread of La–P bond distances ranging from 3.10–3.24 Å. In the third La site, La is bonded in a 8-coordinate geometry to ten Pd and six P atoms. There are a spread of La–Pd bond distances ranging from 3.22–3.42 Å. There are a spread of La–P bond distances ranging from 3.04–3.18 Å. In the fourth La site, La is bonded to ten Pd and six P atoms to form distorted LaP6Pd10 cuboctahedra that share edges with eight PdLa3P4Pd5 cuboctahedra, faces with two equivalent LaP6Pd10 cuboctahedra, and faces with two equivalent PdLa3P4Pd5 cuboctahedra. There are a spread of La–Pd bond distances ranging from 3.13–3.62 Å. There are two shorter (3.10 Å) and four longer (3.23 Å) La–P bond lengths. There are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three La, five Pd, and four P atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–2.88 Å. There are a spread of Pd–P bond distances ranging from 2.36–2.66 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to five La, three Pd, and four P atoms. There are one shorter (2.74 Å) and two longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.42–2.57 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four La, four Pd, and four P atoms. Both Pd–Pd bond lengths are 3.02 Å. There are a spread of Pd–P bond distances ranging from 2.46–2.62 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six La and three P atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded to three La, five Pd, and four P atoms to form distorted PdLa3P4Pd5 cuboctahedra that share corners with three PdLa3P4Pd5 cuboctahedra, edges with two equivalent LaP6Pd10 cuboctahedra, a faceface with one LaP6Pd10 cuboctahedra, and faces with five PdLa3P4Pd5 cuboctahedra. There are two shorter (2.90 Å) and two longer (2.94 Å) Pd–Pd bond lengths. There are two shorter (2.50 Å) and two longer (2.59 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded in a 12-coordinate geometry to three La, five Pd, and four P atoms. There are a spread of Pd–P bond distances ranging from 2.37–2.75 Å. In the seventh Pd site, Pd is bonded to four La, four Pd, and four P atoms to form distorted PdLa4P4Pd4 cuboctahedra that share corners with two equivalent PdLa4P4Pd4 cuboctahedra, edges with two equivalent LaP6Pd10 cuboctahedra, and faces with seven PdLa3P4Pd5 cuboctahedra. Both Pd–Pd bond lengths are 2.91 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.58 Å. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to four La, four Pd, and four P atoms. Both Pd–Pd bond lengths are 2.86 Å. There are a spread of Pd–P bond distances ranging from 2.45–2.58 Å. In the ninth Pd site, Pd is bonded to four La, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdLa4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.52 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to three La and six Pd atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2PC by Materials Project

La2CP crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.72–3.13 Å. There are a spread of La–P bond distances ranging from 2.90–3.34 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.78–2.96 Å. There are a spread of La–P bond distances ranging from 2.92–3.38 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four C3- and three P3- atoms. There are a spread of La–C bond distances ranging from 2.62–3.05 Å. There are a spread of La–P bond distances ranging from 2.93–3.54 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to three C3- and three P3- atoms. There are a spread of La–C bond distances ranging from 2.75–2.84 Å. There are a spread of La–P bond distances ranging from 2.93–3.41 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to two C3- and five P3- atoms. There are one shorter (2.67 Å) and one longer (2.87 Å) La–C bond lengths. There are a spread of La–P bond distances ranging from 2.91–3.43 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to six C3- and three P3- atoms. There are a spread of La–C bond distances ranging from 2.71–3.09 Å. There are one shorter (3.31 Å) and two longer (3.42 Å) La–P bond lengths. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to two C3- and five P3- atoms. There are one shorter (2.71 Å) and one longer (2.76 Å) La–C bond lengths. There are a spread of La–P bond distances ranging from 2.90–3.42 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to four C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.69–2.82 Å. There are a spread of La–P bond distances ranging from 2.95–3.44 Å. In the ninth La3+ site, La3+ is bonded in a 6-coordinate geometry to two C3- and four P3- atoms. There are one shorter (2.71 Å) and one longer (2.85 Å) La–C bond lengths. There are a spread of La–P bond distances ranging from 2.90–3.37 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.61–3.04 Å. There are a spread of La–P bond distances ranging from 2.95–3.51 Å. In the eleventh La3+ site, La3+ is bonded in a 6-coordinate geometry to one C3- and five P3- atoms. The La–C bond length is 2.58 Å. There are a spread of La–P bond distances ranging from 2.93–3.29 Å. In the twelfth La3+ site, La3+ is bonded in a 6-coordinate geometry to one C3- and five P3- atoms. The La–C bond length is 2.71 Å. There are a spread of La–P bond distances ranging from 2.94–3.29 Å. In the thirteenth La3+ site, La3+ is bonded in a distorted octahedral geometry to three C3- and three P3- atoms. There are a spread of La–C bond distances ranging from 2.87–2.95 Å. There are two shorter (2.93 Å) and one longer (2.94 Å) La–P bond lengths. In the fourteenth La3+ site, La3+ is bonded in a 4-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.62–3.08 Å. There are a spread of La–P bond distances ranging from 2.94–3.44 Å. In the fifteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.66–2.92 Å. There are a spread of La–P bond distances ranging from 2.93–3.45 Å. In the sixteenth La3+ site, La3+ is bonded in a 4-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.64–3.00 Å. There are a spread of La–P bond distances ranging from 2.92–3.46 Å. There are eight inequivalent C3- sites. In the first C3- site, C3- is bonded in a distorted pentagonal bipyramidal geometry to six La3+ and one C3- atom. The C–C bond length is 1.37 Å. In the second C3- site, C3- is bonded in a 7-coordinate geometry to six La3+ and one C3- atom. The C–C bond length is 1.37 Å. In the third C3- site, C3- is bonded in a 7-coordinate geometry to six La3+ and one C3- atom. The C–C bond length is 1.37 Å. In the fourth C3- site, C3- is bonded in a 7-coordinate geometry to six La3+ and one C3- atom. In the fifth C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. In the sixth C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. In the seventh C3- site, C3- is bonded in a 6-coordinate geometry to six La3+ and one C3- atom. The C–C bond length is 1.36 Å. In the eighth C3- site, C3- is bonded in a 7-coordinate geometry to six La3+ and one C3- atom. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the sixth P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the seventh P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the eighth P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Se6N by Materials Project

La5NSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.37 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.88–3.39 Å. In the third La3+ site, La3+ is bonded to one N3- and five Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe5N octahedra. The corner-sharing octahedral tilt angles are 1°. The La–N bond length is 2.29 Å. There are a spread of La–Se bond distances ranging from 2.99–3.19 Å. In the fourth La3+ site, La3+ is bonded to one N3- and five Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe5N octahedra. The corner-sharing octahedral tilt angles are 1°. The La–N bond length is 2.28 Å. There are a spread of La–Se bond distances ranging from 3.01–3.17 Å. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.14–3.37 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.15–3.33 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.97–3.36 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.44 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.41 Å. There are a spread of La–Se bond distances ranging from 3.04–3.27 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.42 Å. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the eleventh La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and five Se2- atoms. The La–N bond length is 2.33 Å. There are a spread of La–Se bond distances ranging from 2.96–3.20 Å. In the twelfth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and five Se2- atoms. The La–N bond length is 2.32 Å. There are a spread of La–Se bond distances ranging from 2.95–3.22 Å. In the thirteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.46 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 2.99–3.27 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.50 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.00–3.27 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.59 Å. In the sixteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.97–3.65 Å. In the seventeenth La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.34 Å. There are a spread of La–Se bond distances ranging from 3.06–3.42 Å. In the eighteenth La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and six Se2- atoms. The La–N bond length is 2.30 Å. There are a spread of La–Se bond distances ranging from 3.08–3.44 Å. In the nineteenth La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.99–3.23 Å. In the twentieth La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.92–3.42 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share a cornercorner with one SeLa5 square pyramid, an edgeedge with one SeLa6 octahedra, an edgeedge with one SeLa5 square pyramid, and an edgeedge with one NLa4 tetrahedra. In the second N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share an edgeedge with one SeLa6 octahedra, an edgeedge with one SeLa5 square pyramid, and an edgeedge with one NLa4 tetrahedra. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, a cornercorner with one SeLa5 trigonal bipyramid, an edgeedge with one SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–71°. In the fourth N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, an edgeedge with one SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fifth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with two equivalent SeLa5 square pyramids, a cornercorner with one NLa4 tetrahedra, corners with two equivalent SeLa5 trigonal bipyramids, an edgeedge with one SeLa6 octahedra, and an edgeedge with one SeLa5 square pyramid. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the eighth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share a cornercorner with one SeLa6 octahedra, corners with two equivalent SeLa5 square pyramids, corners with three NLa4 tetrahedra, and edges with two NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to six La3+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the thirteenth Se2- site, Se2- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 square pyramids. In the fourteenth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share a cornercorner with one SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, and edges with three SeLa5 square pyramids. The corner-sharing octahedral tilt angles are 43°. In the fifteenth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share a cornercorner with one SeLa6 octahedra, corners with two equivalent SeLa5 square pyramids, corners with two equivalent SeLa5 trigonal bipyramids, and edges with two SeLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the sixteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the twenty-first Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two equivalent NLa4 tetrahedra, a cornercorner with one SeLa5 trigonal bipyramid, and edges with two NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the twenty-second Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two SeLa5 square pyramids, corners with two equivalent NLa4 tetrahedra, edges with two NLa4 tetrahedra, and an edgeedge with one SeLa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. In the twenty-third Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBC by Materials Project

LaBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of La–B bond distances ranging from 2.70–3.06 Å. There are a spread of La–C bond distances ranging from 2.68–3.17 Å. In the second La site, La is bonded in a 8-coordinate geometry to three B and five C atoms. There are a spread of La–B bond distances ranging from 2.86–3.03 Å. There are a spread of La–C bond distances ranging from 2.60–3.08 Å. In the third La site, La is bonded in a 5-coordinate geometry to five B and five C atoms. There are a spread of La–B bond distances ranging from 3.01–3.11 Å. There are a spread of La–C bond distances ranging from 2.60–2.98 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of La–B bond distances ranging from 2.80–2.92 Å. There are a spread of La–C bond distances ranging from 2.76–2.82 Å. In the fifth La site, La is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of La–B bond distances ranging from 2.77–3.08 Å. There are a spread of La–C bond distances ranging from 2.70–3.12 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five La and one C atom. The B–C bond length is 1.48 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five La and two C atoms. Both B–C bond lengths are 1.48 Å. In the third B site, B is bonded in a bent 150 degrees geometry to five La and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to six La and one C atom. The B–C bond length is 1.50 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to four La and two C atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms. In the third C site, C is bonded in a 6-coordinate geometry to five La and one B atom. In the fourth C site, C is bonded in a 1-coordinate geometry to five La and one B atom. In the fifth C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La11Hg45 by Materials Project

La11Hg45 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.25–3.49 Å. In the second La site, La is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.24–3.93 Å. In the third La site, La is bonded in a 4-coordinate geometry to sixteen Hg atoms. There are four shorter (3.41 Å) and twelve longer (3.51 Å) La–Hg bond lengths. In the fourth La site, La is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.46–3.67 Å. In the fifth La site, La is bonded in a 10-coordinate geometry to sixteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.26–3.77 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to five La and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.26 Å. In the second Hg site, Hg is bonded in a tetrahedral geometry to four equivalent La atoms. In the third Hg site, Hg is bonded in a 11-coordinate geometry to three La and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.93–3.34 Å. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four La and four Hg atoms. There are two shorter (2.98 Å) and two longer (3.12 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to four La and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.87–3.06 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three La and three Hg atoms. The Hg–Hg bond length is 3.14 Å. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to four La and four Hg atoms. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to three equivalent La and eight Hg atoms. There are one shorter (3.06 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 4-coordinate geometry to four La and one Hg atom. The Hg–Hg bond length is 3.11 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three La and three Hg atoms. In the eleventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four La and four Hg atoms. In the twelfth Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Hg atoms. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to four La and four Hg atoms. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to four La and four Hg atoms. All Hg–La bond lengths are 3.58 Å. The Hg–Hg bond length is 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Os2I15 by Materials Project

La10Os2I15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to two equivalent Os and four I atoms to form a mixture of corner and edge-sharing LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (2.86 Å) and one longer (3.05 Å) La–Os bond lengths. There are a spread of La–I bond distances ranging from 3.37–3.49 Å. In the second La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.23–3.53 Å. In the third La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra and edges with six LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. The La–Os bond length is 2.90 Å. There are a spread of La–I bond distances ranging from 3.23–3.50 Å. In the fourth La site, La is bonded to one Os and five I atoms to form distorted LaOsI5 octahedra that share corners with five LaOs2I4 octahedra and edges with six LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The La–Os bond length is 2.72 Å. There are a spread of La–I bond distances ranging from 3.27–3.52 Å. In the fifth La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share a cornercorner with one LaOsI5 octahedra and edges with eight LaOs2I4 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Os bond length is 2.90 Å. There are a spread of La–I bond distances ranging from 3.22–3.47 Å. Os is bonded to six La atoms to form edge-sharing OsLa6 octahedra. There are eight inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the second I site, I is bonded in a 3-coordinate geometry to three 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 T-shaped geometry to three La atoms. In the fifth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three La atoms. In the eighth I site, I is bonded in a distorted square co-planar geometry to four La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nd3Al22 by Materials Project

Nd3La3Al22 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.22–3.63 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.26–3.60 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.27–3.60 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.23–3.63 Å. In the second La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.23–3.63 Å. In the third La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.23–3.64 Å. There are twenty-two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four Nd and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.76 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.77 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the fifth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are three shorter (2.65 Å) and one longer (2.78 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four Nd and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.76 Å. In the seventh Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are three shorter (2.65 Å) and one longer (2.78 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.77 Å. In the ninth Al site, Al is bonded to two equivalent Nd, two La, and eight Al atoms to form distorted AlLa2Nd2Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLaNd3Al8 cuboctahedra, and faces with five AlLa2Nd2Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.10 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to three Nd, one La, and eight Al atoms to form distorted AlLaNd3Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLa2Nd2Al8 cuboctahedra, and faces with five AlLaNd3Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.09 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to two equivalent Nd, two La, and eight Al atoms to form distorted AlLa2Nd2Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLaNd3Al8 cuboctahedra, and faces with five AlLa2Nd2Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.10 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded to three Nd, one La, and eight Al atoms to form distorted AlLaNd3Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLa2Nd2Al8 cuboctahedra, and faces with five AlLaNd3Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.84–3.10 Å. In the thirteenth Al site, Al is bonded to four La and eight Al atoms to form distorted face-sharing AlLa4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.89–2.91 Å. In the fourteenth Al site, Al is bonded to two equivalent Nd, two equivalent La, and eight Al atoms to form distorted face-sharing AlLa2Nd2Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.88–2.91 Å. In the fifteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the sixteenth Al site, Al is bonded in a 10-coordinate geometry to three Nd, one La, and six Al atoms. In the seventeenth Al site, Al is bonded in a 10-coordinate geometry to two Nd, two equivalent La, and six Al atoms. In the eighteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the nineteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the twentieth Al site, Al is bonded in a 10-coordinate geometry to three Nd, one La, and six Al atoms. In the twenty-first Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the twenty-second Al site, Al is bonded in a 10-coordinate geometry to two Nd, two equivalent La, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZnNi2 by Materials Project

LaNi2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc 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 two La, twelve equivalent Ni, and six Zn atoms. Both La–La bond lengths are 3.36 Å. All La–Ni bond lengths are 3.32 Å. All La–Zn bond lengths are 3.06 Å. In the second La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the third La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. The La–La bond length is 3.36 Å. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. Ni is bonded to five La, four equivalent Ni, and three Zn atoms to form distorted NiLa5Zn3Ni4 cuboctahedra that share corners with two equivalent ZnLa6Ni6 cuboctahedra, corners with fifteen equivalent NiLa5Zn3Ni4 cuboctahedra, edges with eight equivalent NiLa5Zn3Ni4 cuboctahedra, faces with three equivalent ZnLa6Ni6 cuboctahedra, and faces with eleven equivalent NiLa5Zn3Ni4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Zn bond distances ranging from 2.51–2.57 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the third Zn site, Zn is bonded to six La and six equivalent Ni atoms to form ZnLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Zn3Ni4 cuboctahedra, edges with six equivalent ZnLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Zn3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗