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DOE OSTI2020

Materials Data on LiMgH6Ir by Materials Project

LiMgIrH6 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve H1- atoms to form distorted LiH12 cuboctahedra that share corners with four equivalent MgH12 cuboctahedra, corners with eight equivalent LiH12 cuboctahedra, faces with two equivalent LiH12 cuboctahedra, faces with four equivalent MgH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. There are four shorter (2.33 Å) and eight longer (2.36 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded to twelve equivalent H1- atoms to form distorted LiH12 cuboctahedra that share corners with twelve equivalent MgH12 cuboctahedra, faces with six equivalent LiH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Li–H bond lengths are 2.35 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve equivalent H1- atoms to form MgH12 cuboctahedra that share corners with twelve equivalent LiH12 cuboctahedra, faces with six equivalent MgH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Mg–H bond lengths are 2.38 Å. In the second Mg2+ site, Mg2+ is bonded to twelve H1- atoms to form MgH12 cuboctahedra that share corners with four equivalent LiH12 cuboctahedra, corners with eight equivalent MgH12 cuboctahedra, faces with two equivalent MgH12 cuboctahedra, faces with four equivalent LiH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Mg–H bond lengths are 2.36 Å. Ir3+ is bonded to six H1- atoms to form IrH6 octahedra that share faces with four LiH12 cuboctahedra and faces with four MgH12 cuboctahedra. All Ir–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to one Li1+, three Mg2+, and one Ir3+ atom to form a mixture of face, edge, and corner-sharing HLiMg3Ir square pyramids. In the second H1- site, H1- is bonded to three Li1+, one Mg2+, and one Ir3+ atom to form a mixture of distorted face, edge, and corner-sharing HLi3MgIr square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa7V7MoO24 by Materials Project

KNa7V7MoO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of K–O bond distances ranging from 2.69–2.76 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.77 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.75 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.73 Å. There are three inequivalent V+4.86+ sites. In the first V+4.86+ site, V+4.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.88–1.90 Å. In the second V+4.86+ site, V+4.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.89–1.92 Å. In the third V+4.86+ site, V+4.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.89 Å) and three longer (1.92 Å) V–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.91 Å) and three longer (1.92 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.86+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.86+ atoms. In the third O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.86+ atoms to form distorted face-sharing OKNa3V2 octahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.86+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.86+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(FeO3)4 by Materials Project

Sr3Ca(FeO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.76 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sr–O bond lengths are 2.75 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.75 Å) Ca–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty OSr3CaFe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPr3Al4O12 by Materials Project

Pr3LaAl4O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form distorted PrO12 cuboctahedra that share corners with twelve PrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent PrO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.48–2.90 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form distorted PrO12 cuboctahedra that share corners with twelve PrO12 cuboctahedra, faces with two equivalent PrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.48–2.91 Å. In the third Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form distorted PrO12 cuboctahedra that share corners with four equivalent PrO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six PrO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.49–2.89 Å. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent PrO12 cuboctahedra, faces with six PrO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.50–2.91 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Pr3+, one La3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Pr3+, one La3+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Pr3+, one La3+, and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Pr3+, one La3+, and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Pr3+, two equivalent La3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Pr3+, one La3+, and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Pr3+, one La3+, and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ni7P5 by Materials Project

Tb3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.06 Å. There are two shorter (2.87 Å) and four longer (2.95 Å) Tb–P bond lengths. In the second Tb site, Tb is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.05 Å. There are two shorter (2.87 Å) and four longer (2.95 Å) Tb–P bond lengths. In the third Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.93–3.08 Å. There are a spread of Tb–P bond distances ranging from 2.89–2.95 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.08 Å. There are two shorter (2.89 Å) and four longer (2.94 Å) Tb–P bond lengths. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.07 Å. There are two shorter (2.94 Å) and four longer (2.95 Å) Tb–P bond lengths. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.07 Å. There are two shorter (2.93 Å) and four longer (2.95 Å) Tb–P bond lengths. In the seventh Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.91–2.97 Å. In the eighth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.08 Å. There are a spread of Tb–P bond distances ranging from 2.90–2.97 Å. In the ninth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. In the tenth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.05 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. In the eleventh Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.90–2.97 Å. In the twelfth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.05 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the second Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.33 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the sixth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the seventh Ni site, Ni is bonded to three Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb3P4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded to three Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb3P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.32 Å. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the tenth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are two shorter (2.25 Å) and two longer (2.38 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.33 Å. In the twelfth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are two shorter (2.25 Å) and two longer (2.35 Å) Ni–P bond lengths. In the thirteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the fifteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the sixteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the seventeenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the nineteenth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.36 Å. In the twentieth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the twenty-first Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-second Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the twenty-third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.35 Å. In the twenty-fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the twenty-fifth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.16 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twenty-eighth Ni site, Ni is bonded in a 3-coordinate geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.30 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 Tb and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the ninth P site, P is bonded in a 6-coordinate geometry to two equivalent Tb and six Ni atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the eleventh P site, P is bonded in a 6-coordinate geometry to two equivalent Tb and six Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the thirteenth P site, P is bonded in a 7-coordinate geometry to two equivalent Tb and five Ni atoms. In the fourteenth P site, P is bonded in a 7-coordinate geometry to two equivalent Tb and five Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the seventeenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the eighteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the nineteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the twentieth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms.

36 MATERIALS SCIENCE↗
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↗