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DOE OSTI2020

Materials Data on DyAgSn2 by Materials Project

DyAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to four equivalent Ag and eight equivalent Sn atoms to form DyAg4Sn8 cuboctahedra that share corners with twelve equivalent DyAg4Sn8 cuboctahedra, edges with eight equivalent AgDy4Sn8 cuboctahedra, edges with sixteen equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent AgDy4Sn8 cuboctahedra, faces with six equivalent DyAg4Sn8 cuboctahedra, and faces with eight equivalent SnDy4Ag4Sn4 cuboctahedra. All Dy–Ag bond lengths are 3.28 Å. All Dy–Sn bond lengths are 3.21 Å. Ag is bonded to four equivalent Dy and eight equivalent Sn atoms to form AgDy4Sn8 cuboctahedra that share corners with twelve equivalent AgDy4Sn8 cuboctahedra, edges with eight equivalent DyAg4Sn8 cuboctahedra, edges with sixteen equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent DyAg4Sn8 cuboctahedra, faces with six equivalent AgDy4Sn8 cuboctahedra, and faces with eight equivalent SnDy4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.21 Å. Sn is bonded to four equivalent Dy, four equivalent Ag, and four equivalent Sn atoms to form distorted SnDy4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnDy4Ag4Sn4 cuboctahedra, edges with eight equivalent DyAg4Sn8 cuboctahedra, edges with eight equivalent AgDy4Sn8 cuboctahedra, edges with eight equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent DyAg4Sn8 cuboctahedra, faces with four equivalent AgDy4Sn8 cuboctahedra, and faces with ten equivalent SnDy4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe12O19 by Materials Project

NaFe12O19 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.84–3.00 Å. In the second Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–3.01 Å. There are twenty inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.12 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.00 Å) and three longer (2.04 Å) Fe–O bond lengths. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Fe–O bond distances ranging from 1.90–2.30 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is three shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the eleventh Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.28 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (1.99 Å) and three longer (2.06 Å) Fe–O bond lengths. In the seventeenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (1.99 Å) and three longer (2.06 Å) Fe–O bond lengths. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. In the nineteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. In the twentieth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the tenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twelfth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the fifteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.07–2.41 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.84–2.04 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.74–2.22 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.91–2.20 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.90–2.20 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.94–2.09 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.93–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the sixteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg6Nb by Materials Project

SrMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Nb2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.24–3.43 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Nb atoms to form distorted MgSr2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Nb2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.26 Å. There are one shorter (3.23 Å) and one longer (3.25 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.08 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.09 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li2(CdP2)3 by Materials Project

Li2Ba4(CdP2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P+2.67- atoms to form LiP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with four equivalent BaP7 pentagonal bipyramids, corners with two equivalent LiP4 tetrahedra, edges with two equivalent BaP7 pentagonal bipyramids, and edges with five CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are two shorter (2.62 Å) and two longer (2.78 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three P+2.67- atoms. There are two shorter (2.53 Å) and one longer (2.66 Å) Li–P bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven P+2.67- atoms to form BaP7 pentagonal bipyramids that share corners with five equivalent BaP6 octahedra, corners with two equivalent BaP7 pentagonal bipyramids, corners with two equivalent LiP4 tetrahedra, corners with six CdP4 tetrahedra, an edgeedge with one BaP6 octahedra, edges with two equivalent BaP7 pentagonal bipyramids, an edgeedge with one LiP4 tetrahedra, edges with two equivalent CdP4 tetrahedra, a faceface with one BaP6 octahedra, and faces with four equivalent BaP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ba–P bond distances ranging from 3.28–3.49 Å. In the second Ba2+ site, Ba2+ is bonded to six P+2.67- atoms to form BaP6 octahedra that share a cornercorner with one BaP6 octahedra, corners with five equivalent BaP7 pentagonal bipyramids, corners with three equivalent LiP4 tetrahedra, corners with three CdP4 tetrahedra, edges with four equivalent BaP6 octahedra, an edgeedge with one BaP7 pentagonal bipyramid, edges with five CdP4 tetrahedra, and a faceface with one BaP7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ba–P bond distances ranging from 3.25–3.38 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four P+2.67- atoms to form CdP4 tetrahedra that share corners with two equivalent BaP6 octahedra, corners with four equivalent BaP7 pentagonal bipyramids, corners with five CdP4 tetrahedra, edges with three equivalent BaP6 octahedra, edges with two equivalent BaP7 pentagonal bipyramids, and edges with two equivalent LiP4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cd–P bond distances ranging from 2.65–3.00 Å. In the second Cd2+ site, Cd2+ is bonded to four P+2.67- atoms to form CdP4 tetrahedra that share corners with two equivalent BaP6 octahedra, corners with four equivalent BaP7 pentagonal bipyramids, corners with six CdP4 tetrahedra, edges with four equivalent BaP6 octahedra, and an edgeedge with one LiP4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.71 Å) and two longer (2.81 Å) Cd–P bond lengths. There are four inequivalent P+2.67- sites. In the first P+2.67- site, P+2.67- is bonded to one Li1+, three equivalent Ba2+, and three Cd2+ atoms to form distorted edge-sharing PBa3LiCd3 pentagonal bipyramids. In the second P+2.67- site, P+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one P+2.67- atom. The P–P bond length is 2.27 Å. In the third P+2.67- site, P+2.67- is bonded in a 9-coordinate geometry to three Li1+, four equivalent Ba2+, and two equivalent Cd2+ atoms. In the fourth P+2.67- site, P+2.67- is bonded in a 2-coordinate geometry to two equivalent Li1+, four Ba2+, and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ho by Materials Project

PrHoPr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with three equivalent PrPr12 cuboctahedra, corners with nine HoPr6Ho6 cuboctahedra, edges with nine HoPr6Ho6 cuboctahedra, edges with fifteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. There are three shorter (3.57 Å) and three longer (3.63 Å) Ho–Pr bond lengths. In the second Ho site, Ho is bonded to six equivalent Ho and six equivalent Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with six equivalent HoPr6Ho6 cuboctahedra, corners with six equivalent PrPr12 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve equivalent PrPr9Ho3 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. All Ho–Pr bond lengths are 3.57 Å. In the third Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with three equivalent PrPr12 cuboctahedra, corners with nine HoPr6Ho6 cuboctahedra, edges with nine HoPr6Ho6 cuboctahedra, edges with fifteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr9Ho3 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. There are three shorter (3.57 Å) and three longer (3.63 Å) Ho–Pr bond lengths. In the fourth Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with twelve HoPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, edges with twelve PrPr6Ho6 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. All Ho–Pr bond lengths are 3.63 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Pr atoms to form PrPr12 cuboctahedra that share corners with six HoPr6Ho6 cuboctahedra, corners with six equivalent PrPr12 cuboctahedra, edges with six HoPr6Ho6 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, and faces with eighteen PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.65–3.72 Å. In the second Pr site, Pr is bonded to six Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, faces with eight PrPr6Ho6 cuboctahedra, and faces with twelve HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the third Pr site, Pr is bonded to three equivalent Ho and nine Pr atoms to form PrPr9Ho3 cuboctahedra that share corners with eighteen PrPr9Ho3 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with fourteen PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the fourth Pr site, Pr is bonded to three equivalent Ho and nine Pr atoms to form PrPr9Ho3 cuboctahedra that share corners with eighteen PrPr9Ho3 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with fourteen PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the fifth Pr site, Pr is bonded to six Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, faces with eight PrPr6Ho6 cuboctahedra, and faces with twelve HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi2Fe4O11 by Materials Project

BaTi2Fe4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with two equivalent TiO6 octahedra, edges with four FeO6 octahedra, edges with three equivalent TiO5 trigonal bipyramids, and faces with six equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (1.96 Å) and two longer (2.04 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with ten FeO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are three shorter (1.85 Å) and two longer (2.16 Å) Ti–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent TiO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ti4+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ti4+, and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti4+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10In17Au27 by Materials Project

Sr10Au27In17 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine Au and seven In atoms. There are a spread of Sr–Au bond distances ranging from 3.36–3.52 Å. There are a spread of Sr–In bond distances ranging from 3.64–3.84 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Au and eight In atoms. There are a spread of Sr–Au bond distances ranging from 3.36–3.52 Å. There are a spread of Sr–In bond distances ranging from 3.67–3.83 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to nine Au and six In atoms. There are a spread of Sr–Au bond distances ranging from 3.32–3.74 Å. There are a spread of Sr–In bond distances ranging from 3.63–3.83 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to nine Au and six In atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.75 Å. There are a spread of Sr–In bond distances ranging from 3.63–3.86 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to nine Au atoms. There are a spread of Sr–Au bond distances ranging from 3.32–3.72 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to eleven Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.71 Å. There are a spread of Sr–In bond distances ranging from 3.54–3.87 Å. In the seventh Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.48 Å. There are a spread of Sr–In bond distances ranging from 3.53–3.63 Å. In the eighth Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.54 Å. There are a spread of Sr–In bond distances ranging from 3.52–3.66 Å. In the ninth Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.53 Å. There are a spread of Sr–In bond distances ranging from 3.54–3.64 Å. In the tenth Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and four In atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.50 Å. There are a spread of Sr–In bond distances ranging from 3.53–3.65 Å. There are twenty-seven inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to three Sr, three Au, and four In atoms. There are one shorter (2.84 Å) and two longer (2.88 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.87–2.92 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to three Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.92 Å. There are a spread of Au–In bond distances ranging from 2.84–2.95 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to three Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.89 Å. There are a spread of Au–In bond distances ranging from 2.84–2.92 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to three Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.90 Å. There are a spread of Au–In bond distances ranging from 2.84–2.93 Å. In the fifth Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.90 Å. There are one shorter (2.76 Å) and one longer (2.89 Å) Au–In bond lengths. In the sixth Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.91 Å. There are one shorter (2.76 Å) and one longer (2.89 Å) Au–In bond lengths. In the seventh Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.90 Å. There are one shorter (2.77 Å) and one longer (2.90 Å) Au–In bond lengths. In the eighth Au site, Au is bonded in a 7-coordinate geometry to five Sr, two equivalent Au, and two In atoms. Both Au–Au bond lengths are 2.90 Å. There are one shorter (2.76 Å) and one longer (2.88 Å) Au–In bond lengths. In the ninth Au site, Au is bonded in a 7-coordinate geometry to three Sr and four In atoms. There are a spread of Au–In bond distances ranging from 2.80–2.95 Å. In the tenth Au site, Au is bonded in a 7-coordinate geometry to three Sr, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.91 Å. There are one shorter (2.80 Å) and three longer (2.93 Å) Au–In bond lengths. In the eleventh Au site, Au is bonded in a 7-coordinate geometry to three Sr, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.91 Å. There are a spread of Au–In bond distances ranging from 2.82–2.98 Å. In the twelfth Au site, Au is bonded in a 7-coordinate geometry to three Sr, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.93 Å. There are a spread of Au–In bond distances ranging from 2.85–2.97 Å. In the thirteenth Au site, Au is bonded in a 3-coordinate geometry to three Sr, four Au, and three In atoms. There are one shorter (2.88 Å) and one longer (3.24 Å) Au–Au bond lengths. There are two shorter (2.91 Å) and one longer (2.92 Å) Au–In bond lengths. In the fourteenth Au site, Au is bonded in a 1-coordinate geometry to three Sr, three Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.76–2.96 Å. In the fifteenth Au site, Au is bonded in a 1-coordinate geometry to three Sr, three Au, and four In atoms. The Au–Au bond length is 3.28 Å. There are a spread of Au–In bond distances ranging from 2.78–2.94 Å. In the sixteenth Au site, Au is bonded in a 1-coordinate geometry to three Sr, one Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.77–2.94 Å. In the seventeenth Au site, Au is bonded in a 6-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.94 Å. In the eighteenth Au site, Au is bonded in a 6-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.94 Å. In the nineteenth Au site, Au is bonded in a 6-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.95 Å. In the twentieth Au site, Au is bonded in a 8-coordinate geometry to four Sr, two equivalent Au, and two equivalent In atoms. Both Au–In bond lengths are 2.94 Å. In the twenty-first Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.93–2.98 Å. In the twenty-second Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, two equivalent Au, and five In atoms. Both Au–Au bond lengths are 2.94 Å. There are a spread of Au–In bond distances ranging from 2.86–2.98 Å. In the twenty-third Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.16 Å. In the twenty-fourth Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.87–3.16 Å. In the twenty-fifth Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.18 Å. In the twenty-sixth Au site, Au is bonded in a 9-coordinate geometry to three Sr, two equivalent Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.88–3.21 Å. In the twenty-seventh Au site, Au is bonded in a 10-coordinate geometry to three Sr, four Au, and three In atoms. There are one shorter (2.96 Å) and two longer (3.17 Å) Au–In bond lengths. There are seventeen inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the second In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the third In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the fourth In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the fifth In site, In is bonded in a 7-coordinate geometry to two Sr and seven Au atoms. In the sixth In site, In is bonded in a 7-coordinate geometry to one Sr and seven Au atoms. In the seventh In site, In is bonded in a 12-coordinate geometry to five Sr and five Au atoms. In the eighth In site, In is bonded in a 12-coordinate geometry to three Sr and five Au atoms. In the ninth In site, In is bonded in a 5-coordinate geometry to five Sr and five Au atoms. In the tenth In site, In is bonded in a 5-coordinate geometry to five Sr and five Au atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to three Sr and five Au atoms. In the twelfth In site, In is bonded in a 4-coordinate geometry to three Sr and five Au atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and five Au atoms. In the fourteenth In site, In is bonded in a 4-coordinate geometry to three Sr and seven Au atoms. In the fifteenth In site, In is bonded in a 5-coordinate geometry to one Sr and five Au atoms. In the sixteenth In site, In is bonded to three Sr and four Au atoms to form a mixture of distorted edge, face, and corner-sharing InSr3Au4 tetrahedra. In the seventeenth In site, In is bonded to three Sr and four Au atoms to form a mixture of distorted edge, face, and corner-sharing InSr3Au4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.14–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.75–2.27 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.73–2.27 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.90–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiLaTi4O12 by Materials Project

LiSr2LaTi4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.79 Å) Li–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, a faceface with one LiO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.81 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LiO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.77 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LiO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, two equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmIn2Sn by Materials Project

TmIn2Sn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to eight equivalent In and four equivalent Sn atoms to form TmIn8Sn4 cuboctahedra that share corners with twelve equivalent TmIn8Sn4 cuboctahedra, edges with eight equivalent SnTm4In8 cuboctahedra, edges with sixteen equivalent InTm4In4Sn4 cuboctahedra, faces with four equivalent SnTm4In8 cuboctahedra, faces with six equivalent TmIn8Sn4 cuboctahedra, and faces with eight equivalent InTm4In4Sn4 cuboctahedra. All Tm–In bond lengths are 3.31 Å. All Tm–Sn bond lengths are 3.23 Å. In is bonded to four equivalent Tm, four equivalent In, and four equivalent Sn atoms to form InTm4In4Sn4 cuboctahedra that share corners with twelve equivalent InTm4In4Sn4 cuboctahedra, edges with eight equivalent TmIn8Sn4 cuboctahedra, edges with eight equivalent InTm4In4Sn4 cuboctahedra, edges with eight equivalent SnTm4In8 cuboctahedra, faces with four equivalent TmIn8Sn4 cuboctahedra, faces with four equivalent SnTm4In8 cuboctahedra, and faces with ten equivalent InTm4In4Sn4 cuboctahedra. All In–In bond lengths are 3.23 Å. All In–Sn bond lengths are 3.31 Å. Sn is bonded to four equivalent Tm and eight equivalent In atoms to form SnTm4In8 cuboctahedra that share corners with twelve equivalent SnTm4In8 cuboctahedra, edges with eight equivalent TmIn8Sn4 cuboctahedra, edges with sixteen equivalent InTm4In4Sn4 cuboctahedra, faces with four equivalent TmIn8Sn4 cuboctahedra, faces with six equivalent SnTm4In8 cuboctahedra, and faces with eight equivalent InTm4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ga4Fe5)4 by Materials Project

Sc3(Fe5Ga4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.33 Å. There are a spread of Sc–Ga bond distances ranging from 2.77–2.97 Å. In the second Sc site, Sc is bonded to ten Fe and eight Ga atoms to form distorted ScGa8Fe10 hexagonal bipyramids that share a cornercorner with one FeSc2Ga5Fe5 cuboctahedra, corners with four equivalent ScGa8Fe10 hexagonal bipyramids, edges with two equivalent FeScGa6Fe4 cuboctahedra, faces with twenty-two FeScGa6Fe4 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Sc–Fe bond distances ranging from 3.20–3.30 Å. There are a spread of Sc–Ga bond distances ranging from 2.76–2.94 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.31 Å. There are a spread of Sc–Ga bond distances ranging from 2.80–2.99 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded to one Sc, four Fe, and six Ga atoms to form distorted FeScGa6Fe4 cuboctahedra that share corners with fifteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga6Fe4 cuboctahedra, an edgeedge with one ScGa8Fe10 hexagonal bipyramid, faces with seven FeScGa6Fe4 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Fe bond distances ranging from 2.49–2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.57 Å. In the second Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with thirteen FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga6Fe4 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.60 Å. In the third Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the fourth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.58 Å. In the fifth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with seventeen FeScGa6Fe4 cuboctahedra, edges with six FeScGa6Fe4 cuboctahedra, faces with eight FeSc2Ga5Fe5 cuboctahedra, and faces with four equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.47–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.54 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the seventh Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga5Fe5 cuboctahedra, faces with fourteen FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are one shorter (2.79 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the eighth Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeScGa6Fe4 cuboctahedra, edges with six FeSc2Ga4Fe6 cuboctahedra, and faces with fourteen FeSc2Ga5Fe5 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.83 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the ninth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with nine FeScGa6Fe4 cuboctahedra, faces with seven FeScGa6Fe4 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.54–2.59 Å. In the tenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeSc2Ga5Fe5 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. In the eleventh Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeScGa6Fe4 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.64 Å. In the twelfth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, a cornercorner with one ScGa8Fe10 hexagonal bipyramid, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with ten FeScGa6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.52–2.60 Å. In the thirteenth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with five FeSc2Ga6Fe4 cuboctahedra, faces with eleven FeSc2Ga5Fe5 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.53–2.62 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. There are sixteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. The Ga–Ga bond length is 3.02 Å. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.81 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.80 Å. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the twelfth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the thirteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fourteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fifteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the sixteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2NiP by Materials Project

V2NiP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to four equivalent V, four equivalent Ni, and four equivalent P atoms to form VV4Ni4P4 cuboctahedra that share corners with twelve equivalent VV4Ni4P4 cuboctahedra, edges with eight equivalent VV4Ni4P4 cuboctahedra, edges with eight equivalent NiV8P4 cuboctahedra, edges with eight equivalent PV8Ni4 cuboctahedra, faces with four equivalent NiV8P4 cuboctahedra, faces with four equivalent PV8Ni4 cuboctahedra, and faces with ten equivalent VV4Ni4P4 cuboctahedra. All V–V bond lengths are 2.50 Å. All V–Ni bond lengths are 2.61 Å. All V–P bond lengths are 2.61 Å. Ni is bonded to eight equivalent V and four equivalent P atoms to form NiV8P4 cuboctahedra that share corners with twelve equivalent NiV8P4 cuboctahedra, edges with eight equivalent PV8Ni4 cuboctahedra, edges with sixteen equivalent VV4Ni4P4 cuboctahedra, faces with four equivalent PV8Ni4 cuboctahedra, faces with six equivalent NiV8P4 cuboctahedra, and faces with eight equivalent VV4Ni4P4 cuboctahedra. All Ni–P bond lengths are 2.50 Å. P is bonded to eight equivalent V and four equivalent Ni atoms to form PV8Ni4 cuboctahedra that share corners with twelve equivalent PV8Ni4 cuboctahedra, edges with eight equivalent NiV8P4 cuboctahedra, edges with sixteen equivalent VV4Ni4P4 cuboctahedra, faces with four equivalent NiV8P4 cuboctahedra, faces with six equivalent PV8Ni4 cuboctahedra, and faces with eight equivalent VV4Ni4P4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6W by Materials Project

NaMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent W atoms to form NaMg10W2 cuboctahedra that share corners with four equivalent MgNa2Mg10 cuboctahedra, corners with six equivalent NaMg10W2 cuboctahedra, edges with two equivalent MgNa2Mg10 cuboctahedra, edges with four equivalent WNa2Mg10 cuboctahedra, faces with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent MgNa2Mg10 cuboctahedra, and faces with two equivalent WNa2Mg10 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 2.97–3.27 Å. Both Na–W bond lengths are 3.18 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.88–3.40 Å. Both Mg–W bond lengths are 2.97 Å. In the second Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form MgNa2Mg10 cuboctahedra that share corners with four equivalent NaMg10W2 cuboctahedra, corners with six equivalent MgNa2Mg10 cuboctahedra, edges with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent MgNa2Mg10 cuboctahedra, and faces with six equivalent WNa2Mg10 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.12 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, four Mg, and two equivalent W atoms. There are one shorter (2.99 Å) and one longer (3.25 Å) Mg–W bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. Both Mg–W bond lengths are 3.14 Å. W is bonded to two equivalent Na and ten Mg atoms to form WNa2Mg10 cuboctahedra that share corners with six equivalent WNa2Mg10 cuboctahedra, edges with four equivalent NaMg10W2 cuboctahedra, faces with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent WNa2Mg10 cuboctahedra, and faces with six equivalent MgNa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Mn3Cu9P7 by Materials Project

Pr2Mn3Cu9P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six P3- atoms to form distorted PrP6 pentagonal pyramids that share corners with six MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with twelve CuP4 tetrahedra, and faces with two equivalent PrP6 pentagonal pyramids. All Pr–P bond lengths are 3.02 Å. In the second Pr3+ site, Pr3+ is bonded to six P3- atoms to form distorted PrP6 pentagonal pyramids that share corners with six MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with three MnP5 square pyramids, edges with nine CuP4 tetrahedra, and faces with two equivalent PrP6 pentagonal pyramids. All Pr–P bond lengths are 3.00 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five P3- atoms to form distorted MnP5 square pyramids that share corners with four PrP6 pentagonal pyramids, corners with four MnP5 square pyramids, corners with eight CuP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four MnP5 square pyramids, and edges with seven CuP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.34–2.62 Å. In the second Mn2+ site, Mn2+ is bonded to five P3- atoms to form distorted MnP5 square pyramids that share corners with four PrP6 pentagonal pyramids, corners with four MnP5 square pyramids, corners with eight CuP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four MnP5 square pyramids, and edges with seven CuP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.33–2.62 Å. In the third Mn2+ site, Mn2+ is bonded to five P3- atoms to form distorted MnP5 square pyramids that share corners with four PrP6 pentagonal pyramids, corners with four MnP5 square pyramids, corners with eight CuP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four MnP5 square pyramids, and edges with seven CuP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.33–2.61 Å. There are nine inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with three PrP6 pentagonal pyramids, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.32–2.49 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with three PrP6 pentagonal pyramids, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.31–2.49 Å. In the third Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with three PrP6 pentagonal pyramids, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.32–2.49 Å. In the fourth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four PrP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.36 Å) Cu–P bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four PrP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.26–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four PrP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.25–2.36 Å. In the seventh Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with four MnP5 square pyramids, corners with ten CuP4 tetrahedra, edges with three PrP6 pentagonal pyramids, an edgeedge with one MnP5 square pyramid, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.40–2.47 Å. In the eighth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with four MnP5 square pyramids, corners with ten CuP4 tetrahedra, edges with three PrP6 pentagonal pyramids, an edgeedge with one MnP5 square pyramid, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.40–2.47 Å. In the ninth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with four MnP5 square pyramids, corners with ten CuP4 tetrahedra, edges with three PrP6 pentagonal pyramids, an edgeedge with one MnP5 square pyramid, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.40–2.47 Å. There are seven inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+, two equivalent Mn2+, and five Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+, two equivalent Mn2+, and five Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+, two equivalent Mn2+, and five Cu1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+, one Mn2+, and six Cu1+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+, one Mn2+, and six Cu1+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+, one Mn2+, and six Cu1+ atoms. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to six Mn2+ and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNi2Ge by Materials Project

Ni2FeGe is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded to eight equivalent Ni and four equivalent Ge atoms to form FeNi8Ge4 cuboctahedra that share corners with twelve equivalent FeNi8Ge4 cuboctahedra, edges with eight equivalent GeFe4Ni8 cuboctahedra, edges with sixteen equivalent NiFe4Ni4Ge4 cuboctahedra, faces with four equivalent GeFe4Ni8 cuboctahedra, faces with six equivalent FeNi8Ge4 cuboctahedra, and faces with eight equivalent NiFe4Ni4Ge4 cuboctahedra. All Fe–Ni bond lengths are 2.54 Å. All Fe–Ge bond lengths are 2.49 Å. Ni is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Ge atoms to form NiFe4Ni4Ge4 cuboctahedra that share corners with twelve equivalent NiFe4Ni4Ge4 cuboctahedra, edges with eight equivalent FeNi8Ge4 cuboctahedra, edges with eight equivalent NiFe4Ni4Ge4 cuboctahedra, edges with eight equivalent GeFe4Ni8 cuboctahedra, faces with four equivalent FeNi8Ge4 cuboctahedra, faces with four equivalent GeFe4Ni8 cuboctahedra, and faces with ten equivalent NiFe4Ni4Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. All Ni–Ge bond lengths are 2.54 Å. Ge is bonded to four equivalent Fe and eight equivalent Ni atoms to form GeFe4Ni8 cuboctahedra that share corners with twelve equivalent GeFe4Ni8 cuboctahedra, edges with eight equivalent FeNi8Ge4 cuboctahedra, edges with sixteen equivalent NiFe4Ni4Ge4 cuboctahedra, faces with four equivalent FeNi8Ge4 cuboctahedra, faces with six equivalent GeFe4Ni8 cuboctahedra, and faces with eight equivalent NiFe4Ni4Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAgSn2 by Materials Project

TbAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to four equivalent Ag and eight equivalent Sn atoms to form TbAg4Sn8 cuboctahedra that share corners with twelve equivalent TbAg4Sn8 cuboctahedra, edges with eight equivalent AgTb4Sn8 cuboctahedra, edges with sixteen equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent AgTb4Sn8 cuboctahedra, faces with six equivalent TbAg4Sn8 cuboctahedra, and faces with eight equivalent SnTb4Ag4Sn4 cuboctahedra. All Tb–Ag bond lengths are 3.29 Å. All Tb–Sn bond lengths are 3.22 Å. Ag is bonded to four equivalent Tb and eight equivalent Sn atoms to form AgTb4Sn8 cuboctahedra that share corners with twelve equivalent AgTb4Sn8 cuboctahedra, edges with eight equivalent TbAg4Sn8 cuboctahedra, edges with sixteen equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent TbAg4Sn8 cuboctahedra, faces with six equivalent AgTb4Sn8 cuboctahedra, and faces with eight equivalent SnTb4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.22 Å. Sn is bonded to four equivalent Tb, four equivalent Ag, and four equivalent Sn atoms to form distorted SnTb4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnTb4Ag4Sn4 cuboctahedra, edges with eight equivalent TbAg4Sn8 cuboctahedra, edges with eight equivalent AgTb4Sn8 cuboctahedra, edges with eight equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent TbAg4Sn8 cuboctahedra, faces with four equivalent AgTb4Sn8 cuboctahedra, and faces with ten equivalent SnTb4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2YCu2BiPbO8 by Materials Project

BiPbSr2YCu2O8 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BiPbSr2YCu2O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.76 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.45 Å) Y–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.91 Å) and one longer (2.27 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.89 Å) and one longer (2.56 Å) Cu–O bond lengths. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are one shorter (2.24 Å) and four longer (2.67 Å) Pb–O bond lengths. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.11 Å) and four longer (2.68 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Pb2+ atom to form OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra, edges with four equivalent OSr4CuPb octahedra, and edges with four equivalent OSrPb4 square pyramids. The corner-sharing octahedral tilt angles are 15°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with two equivalent OSrBi4 square pyramids, edges with two equivalent OSr2Y2Cu2 octahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth O2- site, O2- is bonded to one Sr2+ and four equivalent Pb2+ atoms to form distorted OSrPb4 square pyramids that share corners with four equivalent OSrPb4 square pyramids, edges with four equivalent OSr4CuPb octahedra, and edges with four equivalent OSrPb4 square pyramids. In the sixth O2- site, O2- is bonded to one Sr2+ and four equivalent Bi3+ atoms to form distorted OSrBi4 square pyramids that share corners with four equivalent OSr2Y2Cu2 octahedra, corners with four equivalent OSrBi4 square pyramids, and edges with four equivalent OSrBi4 square pyramids. The corner-sharing octahedral tilt angles are 44°.

36 MATERIALS SCIENCE↗