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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↗
DOE OSTI2020

Materials Data on Mg14GaNi by Materials Project

Mg14NiGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent GaMg10Ni2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent NiMg10Ga2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NiMg10Ga2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent GaMg10Ni2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ni, and two equivalent Ga atoms to form distorted MgMg8Ga2Ni2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent NiMg10Ga2 cuboctahedra, edges with two equivalent GaMg10Ni2 cuboctahedra, edges with six MgMg8Ga2Ni2 cuboctahedra, faces with two equivalent NiMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Ni2 cuboctahedra, and faces with six MgMg8Ga2Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.14 Å. There are one shorter (3.05 Å) and one longer (3.17 Å) Mg–Ni bond lengths. There are one shorter (3.02 Å) and one longer (3.20 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NiMg10Ga2 cuboctahedra, corners with four equivalent GaMg10Ni2 cuboctahedra, corners with ten MgMg8Ga2Ni2 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with ten MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.24 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ni, and one Ga atom. There are one shorter (3.07 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.89 Å. The Mg–Ga bond length is 2.93 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ni atom. Both Mg–Mg bond lengths are 3.13 Å. The Mg–Ni bond length is 2.93 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ga atom to form distorted MgMg11Ga cuboctahedra that share corners with six equivalent MgMg11Ga cuboctahedra, edges with two equivalent GaMg10Ni2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one GaMg10Ni2 cuboctahedra, faces with three equivalent NiMg10Ga2 cuboctahedra, and faces with ten MgMg12 cuboctahedra. The Mg–Ga bond length is 3.01 Å. Ni is bonded to ten Mg and two equivalent Ga atoms to form distorted NiMg10Ga2 cuboctahedra that share corners with six equivalent NiMg10Ga2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent GaMg10Ni2 cuboctahedra, edges with four equivalent MgMg8Ga2Ni2 cuboctahedra, faces with two equivalent GaMg10Ni2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Ni–Ga bond lengths are 3.13 Å. Ga is bonded to ten Mg and two equivalent Ni atoms to form distorted GaMg10Ni2 cuboctahedra that share corners with six equivalent GaMg10Ni2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent NiMg10Ga2 cuboctahedra, edges with eight MgMg8Ga2Ni2 cuboctahedra, faces with two equivalent NiMg10Ga2 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NdIrRuO9 by Materials Project

Ba3NdRuIrO9 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 distorted 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 NdO6 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 2.88–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted 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 NdO6 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 2.89–3.33 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 NdO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are nine shorter (3.00 Å) and three longer (3.01 Å) Ba–O bond lengths. Nd3+ is bonded to six O2- atoms to form NdO6 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 1–3°. There are three shorter (2.28 Å) and three longer (2.34 Å) Nd–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 NdO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.94 Å) and three longer (2.06 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 NdO6 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 (1.98 Å) and three longer (2.06 Å) Ir–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 Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ir4+ atom. In the third O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir4+ atom to form a mixture of distorted corner and face-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 4–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Fe by Materials Project

Ta2Fe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to six Ta and six equivalent Fe atoms to form distorted TaTa6Fe6 cuboctahedra that share corners with eighteen equivalent FeTa9Fe3 cuboctahedra, edges with eighteen TaTa6Fe6 cuboctahedra, faces with six equivalent FeTa9Fe3 cuboctahedra, and faces with fourteen TaTa6Fe6 cuboctahedra. There are two shorter (2.91 Å) and four longer (2.92 Å) Ta–Ta bond lengths. There are four shorter (2.80 Å) and two longer (2.82 Å) Ta–Fe bond lengths. In the second Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.76–2.88 Å. All Ta–Fe bond lengths are 2.88 Å. In the third Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.76–2.92 Å. All Ta–Fe bond lengths are 2.88 Å. In the fourth Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. The Ta–Ta bond length is 2.90 Å. All Ta–Fe bond lengths are 2.88 Å. In the fifth Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are two shorter (2.76 Å) and one longer (2.90 Å) Ta–Ta bond lengths. All Ta–Fe bond lengths are 2.88 Å. In the sixth Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.76–2.92 Å. All Ta–Fe bond lengths are 2.88 Å. Fe is bonded to nine Ta and three equivalent Fe atoms to form distorted FeTa9Fe3 cuboctahedra that share corners with nine equivalent TaTa6Fe6 cuboctahedra, corners with nine equivalent FeTa9Fe3 cuboctahedra, edges with six equivalent FeTa9Fe3 cuboctahedra, edges with twelve TaTa8Fe4 cuboctahedra, faces with five equivalent FeTa9Fe3 cuboctahedra, and faces with fifteen TaTa6Fe6 cuboctahedra. There are two shorter (2.80 Å) and one longer (2.83 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaMn4O12 by Materials Project

Sr3LaMn4O12 crystallizes in the monoclinic P2 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 distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–2.99 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.05 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 SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.50–3.01 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.12 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with eighteen MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. All Mg–Ti bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are two shorter (3.04 Å) and four longer (3.07 Å) Mg–Mg bond lengths. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. In the fifth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are one shorter (3.04 Å) and two longer (3.07 Å) Mg–Mg bond lengths. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with four TiMg9Ti3 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. All Ti–Ti bond lengths are 3.06 Å. In the second Ti site, Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg9Ti3 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. All Ti–Mg bond lengths are 3.06 Å. All Ti–Ti bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3TbIrRuO9 by Materials Project

Ba3TbRuIrO9 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 IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent TbO6 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 2.92–3.14 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, a faceface with one RuO6 octahedra, faces with three equivalent TbO6 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 2.93–3.18 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 TbO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.01 Å. Tb3+ is bonded to six O2- atoms to form TbO6 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 0–2°. There are three shorter (2.21 Å) and three longer (2.26 Å) Tb–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 TbO6 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 TbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.99 Å) and three longer (2.06 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 corner and face-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 Tb3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb3+, and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGa2Ni9 by Materials Project

MnNi9Ga2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Ni atoms to form MnNi12 cuboctahedra that share corners with four equivalent MnNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with twelve NiMn4Ni8 cuboctahedra. There are eight shorter (2.49 Å) and four longer (2.53 Å) Mn–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Mn and eight equivalent Ni atoms to form NiMn4Ni8 cuboctahedra that share corners with twelve NiMn4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiMn2Ga2Ni8 cuboctahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with fourteen NiMn4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiMn4Ni8 cuboctahedra, edges with four equivalent MnNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiMn2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiMn4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to two equivalent Mn, eight Ni, and two equivalent Ga atoms to form distorted NiMn2Ga2Ni8 cuboctahedra that share corners with twelve NiMn2Ga2Ni8 cuboctahedra, edges with four equivalent MnNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiMn4Ni8 cuboctahedra, faces with two equivalent MnNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiMn4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Ga bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiMn2Ga2Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Ga bond lengths are 2.52 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent MnNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiMn4Ni8 cuboctahedra, a faceface with one MnNi12 cuboctahedra, faces with five equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAlNi6 by Materials Project

TaNi6Al is Uranium Silicide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with six equivalent TaNi12 cuboctahedra, corners with twelve equivalent NiTa2Al2Ni8 cuboctahedra, edges with eighteen NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with six equivalent AlNi12 cuboctahedra, and faces with twelve NiTa2Al2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.58 Å) Ta–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve equivalent NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa2Al2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.66 Å. Both Ni–Al bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve equivalent NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa2Al2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Al bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen equivalent NiTa2Al2Ni8 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with twelve NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with sixteen NiTa2Al2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.55 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve equivalent AlNi12 cuboctahedra, edges with twenty-four NiTa2Al2Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with twelve NiTa2Al2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3HoIrRuO9 by Materials Project

Ba3HoRuIrO9 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 HoO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.01 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 IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent HoO6 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 2.93–3.08 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 HoO6 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 2.93–3.13 Å. Ho3+ is bonded to six O2- atoms to form HoO6 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 (2.23 Å) Ho–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 HoO6 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 HoO6 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 in a distorted linear geometry to four Ba2+, one Ho3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ho3+, and one Ir4+ atom. In the third 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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3ZnIrRuO9 by Materials Project

Ba3RuIrZnO9 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 twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two ZnO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–2.96 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 IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.93–2.96 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, faces with three equivalent ZnO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.92–2.98 Å. Ru5+ is bonded to six O2- atoms to form RuO6 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 IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ru–O bond length. Ir5+ is bonded to six O2- atoms to form IrO6 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 RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.97 Å) and three longer (2.04 Å) Ir–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.13 Å. In the second Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Zn–O bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Fe34C3 by Materials Project

Er4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Er–Fe bond distances ranging from 3.03–3.36 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Er–C bond lengths. In the second Er site, Er is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 3.00–3.31 Å. The Er–C bond length is 2.52 Å. There are eighteen 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 2.40–2.78 Å. In the second 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 2.61–2.77 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. The Fe–C bond length is 1.92 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with seven FeEr2Fe10 cuboctahedra, faces with ten FeEr2Fe10 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the seventh Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with ten FeEr2Fe10 cuboctahedra, corners with four CEr2Fe4 octahedra, edges with four FeEr2Fe10 cuboctahedra, faces with five FeEr2Fe10 cuboctahedra, and faces with two CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the eighth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr2Fe10 cuboctahedra, faces with ten FeEr2Fe10 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.48 Å. The Fe–C bond length is 1.86 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.48 Å. The Fe–C bond length is 1.85 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.86 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. Both Fe–Fe bond lengths are 2.44 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with nine FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with three FeEr2Fe10 cuboctahedra, an edgeedge with one CEr2Fe4 octahedra, and faces with twelve FeEr2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are one shorter (2.43 Å) and one longer (2.44 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the sixteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr3Fe9 cuboctahedra, and faces with ten FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the seventeenth Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr2Fe10 cuboctahedra, a cornercorner with one CEr2Fe4 octahedra, edges with four FeEr3Fe9 cuboctahedra, faces with eight FeEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the eighteenth Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, edges with three FeEr3Fe9 cuboctahedra, faces with nine FeEr2Fe10 cuboctahedra, and faces with three CEr2Fe4 octahedra. There are two inequivalent C sites. In the first C site, C is bonded to two Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with ten FeEr2Fe10 cuboctahedra, a cornercorner with one CEr2Fe4 octahedra, an edgeedge with one FeEr2Fe10 cuboctahedra, and faces with seven FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. In the second C site, C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with six FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with six FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Fe34C3 by Materials Project

Gd4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Gd–Fe bond distances ranging from 3.03–3.39 Å. Both Gd–C bond lengths are 2.52 Å. In the second Gd site, Gd is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Gd–Fe bond distances ranging from 3.03–3.34 Å. The Gd–C bond length is 2.54 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form distorted FeGd3Fe9 cuboctahedra that share corners with ten FeGd2Fe10 cuboctahedra, corners with four CGd2Fe4 octahedra, edges with four FeGd2Fe10 cuboctahedra, faces with five FeGd2Fe10 cuboctahedra, and faces with two CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the second Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with six FeGd2Fe10 cuboctahedra, faces with ten FeGd2Fe10 cuboctahedra, and a faceface with one CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–C bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. The Fe–C bond length is 1.90 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. The Fe–C bond length is 1.90 Å. In the sixth Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with seven FeGd2Fe10 cuboctahedra, faces with ten FeGd2Fe10 cuboctahedra, and a faceface with one CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.74 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.46 Å. The Fe–C bond length is 1.85 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.85 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are two shorter (2.43 Å) and one longer (2.46 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.47 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. Both Fe–Fe bond lengths are 2.42 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with nine FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with three FeGd2Fe10 cuboctahedra, an edgeedge with one CGd2Fe4 octahedra, and faces with twelve FeGd2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are one shorter (2.42 Å) and one longer (2.43 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with eight FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with two equivalent FeGd3Fe9 cuboctahedra, faces with six FeGd2Fe10 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the sixteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with eight FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with six FeGd3Fe9 cuboctahedra, and faces with ten FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the seventeenth Fe site, Fe is bonded to two Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with ten FeGd2Fe10 cuboctahedra, a cornercorner with one CGd2Fe4 octahedra, edges with four FeGd3Fe9 cuboctahedra, faces with eight FeGd2Fe10 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the eighteenth Fe site, Fe is bonded to two Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, edges with three FeGd3Fe9 cuboctahedra, faces with nine FeGd2Fe10 cuboctahedra, and faces with three CGd2Fe4 octahedra. There are two inequivalent C sites. In the first C site, C is bonded to two Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with ten FeGd2Fe10 cuboctahedra, a cornercorner with one CGd2Fe4 octahedra, an edgeedge with one FeGd2Fe10 cuboctahedra, and faces with seven FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with six FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, and faces with six FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗