Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “faces”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr4Fe29Si5 by Materials Project

Pr4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Pr–Fe bond distances ranging from 3.03–3.34 Å. There are one shorter (3.14 Å) and one longer (3.37 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Pr–Fe bond distances ranging from 3.03–3.36 Å. The Pr–Si bond length is 3.13 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Pr, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. There are a spread of Fe–Si bond distances ranging from 2.44–2.85 Å. In the second Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. There are one shorter (2.74 Å) and one longer (2.75 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.73 Å. Both Fe–Si bond lengths are 2.75 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. There are a spread of Fe–Si bond distances ranging from 2.44–2.85 Å. In the fifth Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. Both Fe–Si bond lengths are 2.70 Å. In the sixth Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.72 Å. There are one shorter (2.72 Å) and one longer (2.73 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded to three Pr, seven Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.55 Å. There are one shorter (2.43 Å) and one longer (2.62 Å) Fe–Si bond lengths. In the eighth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. The Fe–Si bond length is 2.59 Å. In the ninth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.46 Å. The Fe–Si bond length is 2.59 Å. In the tenth Fe site, Fe is bonded to three Pr, seven Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr3Fe7Si2 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.51 Å) Fe–Fe bond lengths. There are one shorter (2.42 Å) and one longer (2.63 Å) Fe–Si bond lengths. In the eleventh Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. The Fe–Si bond length is 2.62 Å. In the twelfth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. The Fe–Si bond length is 2.53 Å. In the thirteenth Fe site, Fe is bonded to two Pr, eight Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.59 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.54 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.59 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.61 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Pr, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.74 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to one Pr, eleven Fe, and two Si atoms. The Si–Si bond length is 2.51 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Pr, twelve Fe, and one Si atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3TiZnWO9 by Materials Project

Ba3TiWZnO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent WO6 octahedra, and faces with three equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ba–O bond distances ranging from 2.90–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent WO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three equivalent TiO6 octahedra, and faces with three equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.94–3.11 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent ZnO6 octahedra, faces with three equivalent TiO6 octahedra, and faces with three equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one WO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.84 Å) and three longer (2.21 Å) Ti–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.93 Å) and three longer (1.99 Å) W–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (2.11 Å) and three longer (2.20 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four Ba2+, one Ti4+, and one W6+ atom to form a mixture of distorted corner and face-sharing OBa4TiW octahedra. The corner-sharing octahedra tilt angles range from 8–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3TiFe2O9 by Materials Project

Ba3TiFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.89–2.99 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.88–2.92 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.95 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Fe–O bond lengths are 2.04 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted corner and face-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted corner and face-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the third O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fifth O site, O is bonded in a distorted linear geometry to four Ba and two Fe atoms. In the sixth O site, O is bonded in a distorted linear geometry to four Ba and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3YRuPtO9 by Materials Project

Ba3YRuPtO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.98–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.89–3.23 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two YO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent PtO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.12 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Y–O bond lengths are 2.21 Å. In the second Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Y–O bond lengths are 2.23 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.95 Å) and three longer (2.05 Å) Ru–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.00 Å) and three longer (2.08 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ni7P5 by Materials Project

Pr3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.03–3.10 Å. There are two shorter (2.95 Å) and four longer (3.05 Å) Pr–P bond lengths. In the second Pr site, Pr is bonded in a 4-coordinate geometry to nine Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.11 Å. There are a spread of Pr–P bond distances ranging from 2.95–3.05 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.00–3.14 Å. There are a spread of Pr–P bond distances ranging from 2.99–3.05 Å. In the fourth Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.00–3.15 Å. There are a spread of Pr–P bond distances ranging from 2.99–3.04 Å. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.03–3.12 Å. There are four shorter (3.04 Å) and two longer (3.05 Å) Pr–P bond lengths. In the sixth Pr site, Pr is bonded in a 9-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 2.91–3.14 Å. There are a spread of Pr–P bond distances ranging from 3.03–3.05 Å. In the seventh Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.14 Å. There are four shorter (3.01 Å) and two longer (3.04 Å) Pr–P bond lengths. In the eighth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.15 Å. There are a spread of Pr–P bond distances ranging from 3.00–3.05 Å. In the ninth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.13 Å. There are a spread of Pr–P bond distances ranging from 3.00–3.05 Å. In the tenth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.10 Å. There are a spread of Pr–P bond distances ranging from 3.01–3.05 Å. In the eleventh Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.13 Å. There are four shorter (3.01 Å) and two longer (3.06 Å) Pr–P bond lengths. In the twelfth Pr site, Pr is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.10 Å. There are a spread of Pr–P bond distances ranging from 3.01–3.04 Å. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to three Pr, two equivalent Ni, and four P atoms to form distorted NiPr3Ni2P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, an edgeedge with one NiPr4P4 tetrahedra, and faces with five NiPr3Ni2P4 tetrahedra. Both Ni–Ni bond lengths are 2.59 Å. There are a spread of Ni–P bond distances ranging from 2.33–2.38 Å. In the second Ni site, Ni is bonded to three Pr and four P atoms to form distorted NiPr3P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, edges with three NiPr3P4 tetrahedra, and faces with three NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.42 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.43 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.37 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr, one Ni, and four P atoms. The Ni–Ni bond length is 2.42 Å. There are a spread of Ni–P bond distances ranging from 2.27–2.40 Å. In the seventh Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with six NiPr3Ni2P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with two equivalent NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.41 Å. In the eighth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with eight NiPr3Ni2P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with three NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.34–2.40 Å. In the ninth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.38 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr3P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.39 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with five NiPr4P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr3Ni2P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the thirteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.32 Å. In the fourteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are two shorter (2.29 Å) and one longer (2.33 Å) Ni–P bond lengths. In the fifteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are two shorter (2.29 Å) and one longer (2.32 Å) Ni–P bond lengths. In the sixteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.31 Å. In the seventeenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are two shorter (2.29 Å) and one longer (2.33 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.32 Å. In the nineteenth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share a cornercorner with one NiPr4P4 tetrahedra, edges with four NiPr3Ni2P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twentieth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share a cornercorner with one NiPr4P4 tetrahedra, edges with four NiPr3P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the twenty-first Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the twenty-second Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with three NiPr3P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.36 Å. In the twenty-third Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Ni–P bond lengths. In the twenty-fourth Ni site, Ni is bonded to four Pr and four P atoms to form distorted NiPr4P4 tetrahedra that share corners with three NiPr3Ni2P4 tetrahedra, edges with three NiPr4P4 tetrahedra, and faces with four NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-fifth Ni site, Ni is bonded in a 3-coordinate geometry to one Pr and three P atoms. There are one shorter (2.17 Å) and two longer (2.39 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Pr and three P atoms. There are one shorter (2.19 Å) and two longer (2.36 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a 3-coordinate geometry to one Pr and three P atoms. There are one shorter (2.16 Å) and two longer (2.38 Å) Ni–P bond lengths. In the twenty-eighth Ni site, Ni is bonded in a 3-coordinate geometry to one Pr, three Ni, and three P atoms. There are one shorter (2.18 Å) and two longer (2.32 Å) Ni–P bond lengths. There are twenty inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Pr and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Pr and three Ni atoms. In the third P site, P is bonded in a 6-coordinate geometry to two equivalent Pr and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the fifth P site, P is bonded in a 6-coordinate geometry to two equivalent Pr and six Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the seventh P site, P is bonded in a 7-coordinate geometry to two equivalent Pr and five Ni atoms. In the eighth P site, P is bonded in a 7-coordinate geometry to two equivalent Pr and five Ni atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the thirteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the fourteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the seventeenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the eighteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the nineteenth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the twentieth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ni15 by Materials Project

Ni15Al4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ni–Ni bond lengths are 2.37 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with eight NiAl4Ni8 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with eight equivalent NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with nine NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.53 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to eight Ni and two equivalent Al atoms. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Al bond lengths are 2.53 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with eight NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with thirteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. There are two shorter (2.52 Å) and two longer (2.53 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.49 Å. In the seventh Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Al bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with eight AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with eight NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Fe29Si5 by Materials Project

Nd4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Nd–Fe bond distances ranging from 3.01–3.33 Å. The Nd–Si bond length is 3.08 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Nd–Fe bond distances ranging from 3.00–3.31 Å. There are one shorter (3.10 Å) and one longer (3.34 Å) Nd–Si bond lengths. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.70 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.85 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.70 Å. Both Fe–Si bond lengths are 2.74 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.85 Å. In the fourth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.70 Å. There are one shorter (2.74 Å) and one longer (2.75 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. Both Fe–Si bond lengths are 2.72 Å. In the sixth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.50 Å. The Fe–Si bond length is 2.57 Å. In the eighth Fe site, Fe is bonded to three Nd, seven Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.54 Å. There are one shorter (2.41 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded to three Nd, seven Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.48 Å) Fe–Fe bond lengths. There are one shorter (2.40 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.45 Å. The Fe–Si bond length is 2.56 Å. In the eleventh Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. The Fe–Si bond length is 2.50 Å. In the twelfth Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.42 Å. The Fe–Si bond length is 2.59 Å. In the thirteenth Fe site, Fe is bonded to two Nd, eight Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.57 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.51 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.57 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.59 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.73 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to one Nd, twelve Fe, and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 11-coordinate geometry to one Nd, eleven Fe, and two Si atoms. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaNb3O9 by Materials Project

K2NaNb3O9 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with eight KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–3.12 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six KO12 cuboctahedra, faces with three KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–3.05 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with eight KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.74–3.04 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six KO12 cuboctahedra, faces with three KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–3.03 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.32 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.27 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Nb–O bond distances ranging from 1.88–2.27 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.29 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nb–O bond distances ranging from 1.89–2.26 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, one Na1+, and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, one Na1+, and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Na1+, and two equivalent Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, and two equivalent Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3ErIrRuO9 by Materials Project

Ba3ErRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent ErO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are nine shorter (2.98 Å) and three longer (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent ErO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.94–3.05 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent ErO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.93–3.11 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.19 Å) and three longer (2.22 Å) Er–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ErO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ErO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.99 Å) and three longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir4+ atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Er3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Er3+, and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3ErFe34 by Materials Project

ErNd3Fe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.28 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.29 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.29 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.03–3.29 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.75 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.72 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.71 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.75 Å. In the fifth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form distorted FeNdErFe10 cuboctahedra that share corners with sixteen FeNd2ErFe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with fourteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.44 Å. In the sixth Fe site, Fe is bonded to two Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with eighteen FeNd3Fe9 cuboctahedra, edges with six FeNd2ErFe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. In the seventh Fe site, Fe is bonded to two Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with nine FeNd3Fe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.46 Å. In the eighth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with sixteen FeNd3Fe9 cuboctahedra, edges with six FeNd2ErFe9 cuboctahedra, and faces with thirteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.46 Å. In the ninth Fe site, Fe is bonded to two Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with five FeNd3Fe9 cuboctahedra, and faces with fifteen FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.67 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the thirteenth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form distorted FeNdErFe10 cuboctahedra that share corners with eighteen FeNd3Fe9 cuboctahedra, edges with four FeNd2ErFe9 cuboctahedra, and faces with fifteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the fifteenth Fe site, Fe is bonded to one Er, two equivalent Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with nineteen FeNdEr2Fe9 cuboctahedra, edges with ten FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNdEr2Fe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with twelve FeNd2ErFe9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with seventeen FeNd3Fe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNdEr2Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the eighteenth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the nineteenth Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with eighteen FeNd2ErFe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with fifteen FeNd2ErFe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with nine FeNd3Fe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with seventeen FeNd3Fe9 cuboctahedra, edges with ten FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with nineteen FeNd2ErFe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with twelve FeNd2ErFe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NiSbRuO9 by Materials Project

Ba3NiRuSbO9 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ba–O bond distances ranging from 2.91–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ba–O bond distances ranging from 2.94–3.11 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two NiO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.04 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ru–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.10 Å) and two longer (2.12 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.07 Å) and four longer (2.16 Å) Ni–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sb–O bond distances ranging from 1.96–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru5+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru5+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ni2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ni2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg by Materials Project

LiMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with eighteen MgLi7Mg5 cuboctahedra, edges with four equivalent MgLi8Mg4 cuboctahedra, edges with fourteen LiLi4Mg8 cuboctahedra, faces with ten LiLi4Mg8 cuboctahedra, and faces with ten MgLi7Mg5 cuboctahedra. All Li–Li bond lengths are 3.09 Å. There are a spread of Li–Mg bond distances ranging from 3.05–3.10 Å. In the second Li site, Li is bonded to five Li and seven Mg atoms to form distorted LiLi5Mg7 cuboctahedra that share corners with nine equivalent LiLi5Mg7 cuboctahedra, corners with nine equivalent MgLi8Mg4 cuboctahedra, edges with eight MgLi7Mg5 cuboctahedra, edges with ten LiLi4Mg8 cuboctahedra, faces with nine LiLi4Mg8 cuboctahedra, and faces with eleven MgLi7Mg5 cuboctahedra. There are one shorter (3.05 Å) and two longer (3.09 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.06–3.10 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Li and five Mg atoms to form distorted MgLi7Mg5 cuboctahedra that share corners with nine equivalent LiLi4Mg8 cuboctahedra, corners with nine MgLi7Mg5 cuboctahedra, edges with eight equivalent LiLi5Mg7 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with nine MgLi7Mg5 cuboctahedra, and faces with eleven LiLi4Mg8 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.10 Å) Mg–Li bond lengths. There are three shorter (3.08 Å) and two longer (3.11 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to seven Li and five Mg atoms to form distorted MgLi7Mg5 cuboctahedra that share corners with nine equivalent LiLi4Mg8 cuboctahedra, corners with nine MgLi7Mg5 cuboctahedra, edges with eight equivalent LiLi5Mg7 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with nine MgLi7Mg5 cuboctahedra, and faces with eleven LiLi4Mg8 cuboctahedra. There are two shorter (3.08 Å) and two longer (3.11 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with eighteen equivalent LiLi5Mg7 cuboctahedra, edges with four equivalent LiLi4Mg8 cuboctahedra, edges with fourteen MgLi7Mg5 cuboctahedra, faces with ten LiLi4Mg8 cuboctahedra, and faces with ten MgLi7Mg5 cuboctahedra. In the fourth Mg site, Mg is bonded to seven Li and five Mg atoms to form distorted MgLi7Mg5 cuboctahedra that share corners with nine equivalent LiLi4Mg8 cuboctahedra, corners with nine MgLi7Mg5 cuboctahedra, edges with eight equivalent LiLi5Mg7 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with nine MgLi7Mg5 cuboctahedra, and faces with eleven LiLi4Mg8 cuboctahedra. There are one shorter (3.08 Å) and two longer (3.11 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to seven Li and five Mg atoms to form distorted MgLi7Mg5 cuboctahedra that share corners with nine equivalent LiLi4Mg8 cuboctahedra, corners with nine MgLi7Mg5 cuboctahedra, edges with eight equivalent LiLi5Mg7 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with nine MgLi7Mg5 cuboctahedra, and faces with eleven LiLi4Mg8 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.10 Å) Mg–Li bond lengths. Both Mg–Mg bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4LaTiNb3O15 by Materials Project

LaBa4Nb3TiO15 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.91 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ba–O bond distances ranging from 2.80–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.92 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.43 Å) and six longer (2.98 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are three shorter (1.88 Å) and three longer (2.20 Å) Ti–O bond lengths. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (1.99 Å) and three longer (2.09 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.94 Å) and three longer (2.16 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (1.88 Å) and three longer (2.25 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ti4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2NdMn5O15 by Materials Project

Sr2Ca2NdMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.01 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.83 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. There are ten inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the sixth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the seventh Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–24°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the eighth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the ninth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Ca2+, and two Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms to form a mixture of distorted edge and corner-sharing OSrCa2NdMn2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixth O2- site, O2- is bonded to two Sr2+, two Ca2+, and two Mn+3.80+ atoms to form a mixture of distorted edge and corner-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms to form distorted corner-sharing OSr2CaNdMn2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the eighth O2- site, O2- is bonded to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms to form distorted OSrCa2NdMn2 octahedra that share corners with two OSr2Ca2Mn2 octahedra and an edgeedge with one OSrCa2NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La3Mn3RuO14 by Materials Project

Sr3La3Mn3RuO14 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent RuO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.84 Å. In the third 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 2.43–2.84 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent RuO6 octahedra, and faces with six MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.87 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.82 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with four equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent RuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.02 Å) and two longer (2.14 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ru–O bond distances ranging from 1.95–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Mn+2.33+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.33+ atoms. In the third O2- site, O2- is bonded to one Sr2+, four La3+, and one Mn+2.33+ atom to form distorted OSrLa4Mn octahedra that share corners with four equivalent OSrLa4Mn octahedra and edges with four OSr4LaRu octahedra. The corner-sharing octahedra tilt angles range from 13–15°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Mn+2.33+ atom. In the fifth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ru6+ atom to form distorted OSr4LaRu octahedra that share corners with four equivalent OSr4LaRu octahedra and edges with six OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the sixth O2- site, O2- is bonded to four Sr2+, one La3+, and one Mn+2.33+ atom to form distorted OSr4LaMn octahedra that share corners with four equivalent OSr4LaMn octahedra and edges with six OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 18–19°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, one Mn+2.33+, and one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnNiF6 by Materials Project

Cs2MnNiF6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NiF6 octahedra, and faces with four MnF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cs–F bond distances ranging from 3.17–3.37 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one MnF6 octahedra, and faces with six NiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cs–F bond distances ranging from 3.13–3.34 Å. In the third Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NiF6 octahedra, and faces with four MnF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cs–F bond distances ranging from 3.07–3.24 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one NiF6 octahedra, and faces with six MnF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (3.16 Å) and three longer (3.19 Å) Cs–F bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent MnF6 octahedra, corners with three equivalent NiF6 octahedra, and faces with eight CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.18 Å) and three longer (2.21 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.13 Å) and three longer (2.20 Å) Mn–F bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six CsF12 cuboctahedra, faces with six CsF12 cuboctahedra, a faceface with one MnF6 octahedra, and a faceface with one NiF6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Ni–F bond lengths. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.06 Å) and three longer (2.08 Å) Ni–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+, one Mn2+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Ni2+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Mn2+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3MgTiWO9 by Materials Project

Ba3MgTiWO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ba–O bond distances ranging from 2.88–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent WO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.93–3.10 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with three equivalent TiO6 octahedra, and faces with three equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.00 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are three shorter (2.11 Å) and three longer (2.17 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one WO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.84 Å) and three longer (2.22 Å) Ti–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.93 Å) and three longer (1.99 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ti4+, and one W6+ atom to form a mixture of distorted corner and face-sharing OBa4TiW octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5Pt11 by Materials Project

Pt11In5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Pt+1.36- sites. In the first Pt+1.36- site, Pt+1.36- is bonded to seven Pt+1.36- and five In3+ atoms to form distorted PtIn5Pt7 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with fourteen PtIn4Pt8 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with thirteen PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.84–2.94 Å. There are a spread of Pt–In bond distances ranging from 2.85–2.88 Å. In the second Pt+1.36- site, Pt+1.36- is bonded to six Pt+1.36- and six In3+ atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with twelve PtIn4Pt8 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. All Pt–Pt bond lengths are 2.92 Å. There are two shorter (2.87 Å) and four longer (2.88 Å) Pt–In bond lengths. In the third Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.85–2.92 Å. All Pt–In bond lengths are 2.85 Å. In the fourth Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with eight PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn5Pt7 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.94 Å) Pt–Pt bond lengths. There are two shorter (2.80 Å) and two longer (2.87 Å) Pt–In bond lengths. In the fifth Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with six equivalent InPt12 cuboctahedra, edges with fourteen PtIn5Pt7 cuboctahedra, faces with three equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. Both Pt–Pt bond lengths are 2.81 Å. There are a spread of Pt–In bond distances ranging from 2.77–2.89 Å. In the sixth Pt+1.36- site, Pt+1.36- is bonded to six Pt+1.36- and six In3+ atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with two equivalent InPt12 cuboctahedra, edges with fourteen PtIn5Pt7 cuboctahedra, a faceface with one InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. There are a spread of Pt–In bond distances ranging from 2.78–2.98 Å. In the seventh Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four equivalent In3+ atoms to form PtIn4Pt8 cuboctahedra that share corners with ten PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. All Pt–In bond lengths are 2.94 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to twelve Pt+1.36- atoms to form InPt12 cuboctahedra that share corners with six equivalent InPt12 cuboctahedra, edges with twenty-two PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. In the second In3+ site, In3+ is bonded in a distorted q6 geometry to ten Pt+1.36- atoms. In the third In3+ site, In3+ is bonded in a body-centered cubic geometry to eight Pt+1.36- atoms.

36 MATERIALS SCIENCE↗