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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 in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 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 NbO6 octahedra, a faceface with one LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ba–O bond distances ranging from 2.86–3.23 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.91 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent 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 2.76–3.05 Å. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–2.95 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (1.95 Å) and three longer (2.06 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 distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.88 Å) and three longer (2.25 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 BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.91 Å) and three longer (2.18 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 TiO6 octahedra, corners with three equivalent NbO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (1.99 Å) and three longer (2.08 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 four Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, one Ti4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Fe3C2 by Materials Project

Ta6Cr3Fe3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Fe, and two equivalent C atoms. There are two shorter (2.88 Å) and two longer (2.89 Å) Ta–Cr bond lengths. Both Ta–Fe bond lengths are 2.81 Å. Both Ta–C bond lengths are 2.19 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Fe, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.89 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.16 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three Cr, three Fe, and two C atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Ta–Cr bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.81–2.90 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Fe, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.88 Å. There are two shorter (2.79 Å) and two longer (2.89 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.17 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Fe, and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.89 Å) Ta–Cr bond lengths. Both Ta–Fe bond lengths are 2.89 Å. Both Ta–C bond lengths are 2.18 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Fe, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.81–2.89 Å. There are one shorter (2.78 Å) and two longer (2.89 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.17 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Fe atoms to form distorted CrTa6CrFe5 cuboctahedra that share corners with three equivalent CrTa6Cr4Fe2 cuboctahedra, corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, edges with six CTa6 octahedra, faces with four FeTa6Cr3Fe3 cuboctahedra, and faces with eight CrTa6CrFe5 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.45 Å. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Fe atoms to form distorted CrTa6Cr2Fe4 cuboctahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, edges with six CTa6 octahedra, faces with four FeTa6Cr3Fe3 cuboctahedra, and faces with eight CrTa6CrFe5 cuboctahedra. Both Cr–Cr bond lengths are 2.45 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.47 Å. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Fe atoms to form distorted CrTa6Cr4Fe2 cuboctahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with four CrTa6CrFe5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five CrTa6CrFe5 cuboctahedra, faces with six FeTa6Cr3Fe3 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Cr–Cr bond length is 2.52 Å. Both Cr–Fe bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Fe atom. The Fe–Fe bond length is 2.52 Å. In the second Fe site, Fe is bonded to six Ta, three Cr, and three Fe atoms to form distorted FeTa6Cr3Fe3 cuboctahedra that share corners with three FeTa6Cr3Fe3 cuboctahedra, corners with six CrTa6CrFe5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with three FeTa6Cr3Fe3 cuboctahedra, faces with six CrTa6CrFe5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Ta, three Cr, and three Fe atoms to form distorted FeTa6Cr3Fe3 cuboctahedra that share corners with three equivalent CrTa6Cr2Fe4 cuboctahedra, corners with three FeTa6Cr3Fe3 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with three FeTa6Cr3Fe3 cuboctahedra, faces with eight CrTa6CrFe5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Fe–Fe bond length is 2.47 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Fe2 cuboctahedra, corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrFe5 cuboctahedra, a faceface with one CrTa6Cr4Fe2 cuboctahedra, and faces with three FeTa6Cr3Fe3 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrFe5 cuboctahedra, faces with two equivalent CrTa6Cr4Fe2 cuboctahedra, and faces with three FeTa6Cr3Fe3 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni11(GeTe2)2 by Materials Project

Ni11(GeTe2)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ni11(GeTe2)2 sheet oriented in the (0, 0, 1) direction. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Ge, and two equivalent Te atoms to form distorted NiNi8Ge2Te2 cuboctahedra that share corners with four equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent NiNi4Te5 square pyramids, faces with two equivalent GeNi12 cuboctahedra, faces with ten NiNi8Ge2Te2 cuboctahedra, faces with two equivalent TeNi8 hexagonal bipyramids, and faces with two equivalent NiNi4Te5 square pyramids. There are a spread of Ni–Ni bond distances ranging from 2.50–2.71 Å. Both Ni–Ge bond lengths are 2.49 Å. Both Ni–Te bond lengths are 2.60 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Ge, and two equivalent Te atoms. There are two shorter (2.51 Å) and four longer (2.62 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Te bond lengths are 2.52 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Ge, and two equivalent Te atoms. There are two shorter (2.51 Å) and four longer (2.62 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Te bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Ge, and two equivalent Te atoms. There are two shorter (2.50 Å) and four longer (2.62 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Te bond lengths are 2.51 Å. In the fifth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent NiNi8Ge4 cuboctahedra, and faces with four equivalent GeNi12 cuboctahedra. All Ni–Ge bond lengths are 2.62 Å. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with eight equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent NiNi4Te5 square pyramids, faces with four equivalent GeNi12 cuboctahedra, faces with eight NiNi8Ge2Te2 cuboctahedra, and a faceface with one TeNi8 hexagonal bipyramid. All Ni–Ge bond lengths are 2.62 Å. In the seventh Ni site, Ni is bonded to four equivalent Ni and five Te atoms to form distorted NiNi4Te5 square pyramids that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Te5 square pyramids, edges with twelve NiNi8Ge2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, a faceface with one GeNi12 cuboctahedra, faces with four equivalent NiNi8Ge2Te2 cuboctahedra, and faces with four equivalent NiNi4Te5 square pyramids. There are one shorter (2.51 Å) and four longer (2.62 Å) Ni–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, faces with four equivalent NiNi8Ge4 cuboctahedra, and faces with four equivalent GeNi12 cuboctahedra. In the second Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Te5 square pyramids, edges with eight equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with four equivalent GeNi12 cuboctahedra, faces with eight NiNi8Ge2Te2 cuboctahedra, and a faceface with one NiNi4Te5 square pyramid. There are four inequivalent Te sites. In the first Te site, Te is bonded to eight Ni atoms to form distorted TeNi8 hexagonal bipyramids that share corners with four equivalent NiNi8Ge4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent NiNi4Te5 square pyramids, faces with five NiNi8Ge2Te2 cuboctahedra, and faces with four equivalent TeNi8 hexagonal bipyramids. In the second Te site, Te is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to five Ni atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTm(FeNi4)2 by Materials Project

TmGd(FeNi4)2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to three Fe and fifteen Ni atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Tm–Fe bond lengths. There are a spread of Tm–Ni bond distances ranging from 2.83–3.15 Å. Gd is bonded in a 6-coordinate geometry to three Fe and fifteen Ni atoms. There are two shorter (2.85 Å) and one longer (2.86 Å) Gd–Fe bond lengths. There are a spread of Gd–Ni bond distances ranging from 2.85–3.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm, one Gd, and nine Ni atoms to form distorted FeGdTm2Ni9 cuboctahedra that share corners with twenty-one NiGd2TmFe3Ni6 cuboctahedra, edges with six FeGdTm2Ni9 cuboctahedra, faces with two equivalent FeGdTm2Ni9 cuboctahedra, and faces with twenty-one NiGd2TmFe3Ni6 cuboctahedra. There are a spread of Fe–Ni bond distances ranging from 2.42–2.84 Å. In the second Fe site, Fe is bonded to one Tm, two equivalent Gd, and nine Ni atoms to form distorted FeGd2TmNi9 cuboctahedra that share corners with twenty-one NiGd2TmFe3Ni6 cuboctahedra, edges with six FeGdTm2Ni9 cuboctahedra, faces with two equivalent FeGd2TmNi9 cuboctahedra, and faces with twenty-one NiGd2TmFe3Ni6 cuboctahedra. There are a spread of Fe–Ni bond distances ranging from 2.42–2.87 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to one Tm, two equivalent Gd, three Fe, and six Ni atoms to form distorted NiGd2TmFe3Ni6 cuboctahedra that share corners with nine FeGdTm2Ni9 cuboctahedra, corners with twelve NiGd4Fe2Ni6 cuboctahedra, edges with six NiGd2TmFe3Ni6 cuboctahedra, faces with three FeGdTm2Ni9 cuboctahedra, and faces with twenty NiGd2TmFe3Ni6 cuboctahedra. There are four shorter (2.42 Å) and two longer (2.43 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to two equivalent Tm, one Gd, three Fe, and six Ni atoms to form distorted NiGdTm2Fe3Ni6 cuboctahedra that share corners with nine FeGdTm2Ni9 cuboctahedra, corners with twelve NiTm4Fe2Ni6 cuboctahedra, edges with six NiGd2TmFe3Ni6 cuboctahedra, faces with three FeGdTm2Ni9 cuboctahedra, and faces with twenty NiGdTm2Fe3Ni6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four equivalent Tm, two equivalent Fe, and six Ni atoms to form distorted NiTm4Fe2Ni6 cuboctahedra that share corners with four equivalent FeGdTm2Ni9 cuboctahedra, corners with twenty NiGdTm2Fe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four equivalent Gd, two equivalent Fe, and six Ni atoms to form NiGd4Fe2Ni6 cuboctahedra that share corners with four equivalent FeGd2TmNi9 cuboctahedra, corners with twenty NiGd2TmFe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to two equivalent Tm, two equivalent Gd, two equivalent Fe, and six Ni atoms to form distorted NiGd2Tm2Fe2Ni6 cuboctahedra that share corners with four equivalent FeGd2TmNi9 cuboctahedra, corners with twenty NiGdTm2Fe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.49 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to two equivalent Tm, two equivalent Gd, two equivalent Fe, and six Ni atoms to form distorted NiGd2Tm2Fe2Ni6 cuboctahedra that share corners with four equivalent FeGdTm2Ni9 cuboctahedra, corners with twenty NiGd2TmFe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.47 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Co4O9 by Materials Project

Ta2Co4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.27 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. In the third Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.27 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.28 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.27 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. There are sixteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.03–2.27 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Co–O bond distances ranging from 2.03–2.27 Å. In the ninth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the tenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Co–O bond distances ranging from 2.03–2.30 Å. In the eleventh Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the twelfth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the thirteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.02–2.31 Å. In the fourteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.31 Å. In the fifteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Co–O bond distances ranging from 2.03–2.27 Å. In the sixteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.04–2.27 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the ninth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the seventeenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the thirty-fifth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3(CoO3)4 by Materials Project

BaSr3(CoO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. 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 two equivalent SrO12 cuboctahedra, corners with four equivalent BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–O bond distances ranging from 2.70–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Sr–O bond distances ranging from 2.77–2.98 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Sr–O bond distances ranging from 2.74–2.95 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with five SrO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There is four shorter (1.88 Å) and two longer (1.90 Å) Co–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Sr2+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Sr2+, and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAl2Ni9 by Materials Project

NbNi9Al2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with twelve NiNb4Ni8 cuboctahedra. There are four shorter (2.56 Å) and eight longer (2.58 Å) Nb–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight equivalent Ni atoms to form NiNb4Ni8 cuboctahedra that share corners with twelve NiNb4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiNb2Al2Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.58 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 twelve NiNb4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiNb2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Al atoms to form NiNb2Al2Ni8 cuboctahedra that share corners with twelve NiNb2Al2Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.54 Å. In the fourth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiNb2Al2Ni8 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 2.56 Å. All Ni–Al bond lengths are 2.48 Å. In the fifth 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 2.48 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiNb4Ni8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with five equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe34C3 by Materials Project

Y4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Y–Fe bond distances ranging from 3.05–3.37 Å. Both Y–C bond lengths are 2.51 Å. In the second Y site, Y is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.03–3.32 Å. The Y–C bond length is 2.53 Å. There are eighteen inequivalent Fe sites. In the first 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 2.41–2.73 Å. The Fe–C bond length is 1.86 Å. In the second 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 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the third 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 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the fourth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, an edgeedge with one CY2Fe4 octahedra, and faces with fourteen FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the fifth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with nine FeY2Fe10 cuboctahedra, corners with four CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, edges with two CY2Fe4 octahedra, and faces with ten FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. In the sixth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, an edgeedge with one CY2Fe4 octahedra, and faces with fourteen FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.67 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.67 Å. In the ninth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with eight FeY2Fe10 cuboctahedra, and faces with twelve FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.46 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with thirteen FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with eleven FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with sixteen FeY2Fe10 cuboctahedra, edges with four FeY2Fe10 cuboctahedra, faces with twelve FeY2Fe10 cuboctahedra, and faces with three CY2Fe4 octahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with thirteen FeY2Fe10 cuboctahedra, corners with four CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and faces with two CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are one shorter (2.54 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with seven FeY2Fe10 cuboctahedra, faces with fourteen FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.52 Å) and one longer (2.54 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.56 Å. The Fe–C bond length is 1.91 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the eighteenth Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with sixteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with seven FeY2Fe10 cuboctahedra, faces with thirteen FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two inequivalent C sites. In the first C site, C is bonded to two Y and four Fe atoms to form CY2Fe4 octahedra that share corners with fourteen FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, and faces with seven FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with two equivalent FeY2Fe10 cuboctahedra, and faces with six FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Fe4MoO15 by Materials Project

Sr5MoFe4O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m 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 six SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.87 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.81 Å. 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 six SrO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.88 Å. Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.93 Å) and four longer (1.94 Å) Mo–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the third O site, O is bonded to four Sr, one Mo, and one Fe atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the fifth O site, O is bonded to four Sr, one Mo, and one Fe atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6S3(OF4)2 by Materials Project

Pr6S3(OF4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to four S2-, two equivalent O2-, and three F1- atoms. There are two shorter (3.07 Å) and two longer (3.16 Å) Pr–S bond lengths. Both Pr–O bond lengths are 2.45 Å. There are a spread of Pr–F bond distances ranging from 2.41–2.56 Å. In the second Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to four S2-, three O2-, and two F1- atoms. There are two shorter (3.11 Å) and two longer (3.28 Å) Pr–S bond lengths. There are one shorter (2.41 Å) and two longer (2.42 Å) Pr–O bond lengths. There are one shorter (2.46 Å) and one longer (2.57 Å) Pr–F bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to four S2-, two equivalent O2-, and three F1- atoms. There are two shorter (3.07 Å) and two longer (3.13 Å) Pr–S bond lengths. Both Pr–O bond lengths are 2.46 Å. There are a spread of Pr–F bond distances ranging from 2.42–2.54 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four S2-, one O2-, and four F1- atoms. There are two shorter (2.95 Å) and two longer (3.14 Å) Pr–S bond lengths. The Pr–O bond length is 2.41 Å. There are a spread of Pr–F bond distances ranging from 2.38–2.60 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to four S2-, three O2-, and two F1- atoms. There are two shorter (3.15 Å) and two longer (3.25 Å) Pr–S bond lengths. All Pr–O bond lengths are 2.39 Å. There are one shorter (2.45 Å) and one longer (2.54 Å) Pr–F bond lengths. In the sixth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four S2-, one O2-, and four F1- atoms. There are two shorter (3.01 Å) and two longer (3.07 Å) Pr–S bond lengths. The Pr–O bond length is 2.41 Å. There are a spread of Pr–F bond distances ranging from 2.37–2.61 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Pr–S bond lengths are 3.00 Å. There are a spread of Pr–F bond distances ranging from 2.40–2.50 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Pr–S bond lengths are 2.98 Å. There are a spread of Pr–F bond distances ranging from 2.42–2.53 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Pr–S bond lengths are 3.01 Å. The Pr–O bond length is 2.37 Å. There are a spread of Pr–F bond distances ranging from 2.46–2.52 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Pr–S bond lengths are 3.03 Å. The Pr–O bond length is 2.40 Å. There are a spread of Pr–F bond distances ranging from 2.45–2.56 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Pr–S bond lengths are 2.98 Å. The Pr–O bond length is 2.40 Å. There are a spread of Pr–F bond distances ranging from 2.48–2.50 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Pr–S bond lengths are 2.99 Å. The Pr–O bond length is 2.35 Å. There are a spread of Pr–F bond distances ranging from 2.48–2.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to six Pr3+, three O2-, and seven F1- atoms. There are two shorter (3.34 Å) and one longer (3.54 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.09–3.44 Å. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six Pr3+, two equivalent O2-, and eight F1- atoms. Both S–O bond lengths are 3.30 Å. There are a spread of S–F bond distances ranging from 3.10–3.49 Å. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+, three O2-, and seven F1- atoms. There are two shorter (3.27 Å) and one longer (3.38 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.07–3.41 Å. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to six Pr3+, four O2-, and six F1- atoms. There are a spread of S–O bond distances ranging from 3.28–3.50 Å. There are a spread of S–F bond distances ranging from 3.13–3.42 Å. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to six Pr3+, two O2-, and eight F1- atoms. There are one shorter (3.40 Å) and one longer (3.43 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.15–3.24 Å. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+, two O2-, and eight F1- atoms. There are one shorter (3.35 Å) and one longer (3.41 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.17–3.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ and four S2- atoms to form OPr4S4 tetrahedra that share corners with four OPr4S4 tetrahedra, corners with seven FPr4S4 tetrahedra, an edgeedge with one FPr4S3 tetrahedra, edges with two equivalent OPr4S4 tetrahedra, faces with two equivalent OPr4S4 tetrahedra, and faces with three FPr4S3 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ and four S2- atoms to form OPr4S4 tetrahedra that share corners with four OPr4S4 tetrahedra, corners with seven FPr4S3 tetrahedra, an edgeedge with one FPr4S3 tetrahedra, edges with two equivalent OPr4S4 tetrahedra, and faces with five FPr4S4 tetrahedra. In the third O2- site, O2- is bonded to four Pr3+ and four S2- atoms to form OPr4S4 tetrahedra that share corners with four OPr4S4 tetrahedra, corners with seven FPr4S3 tetrahedra, an edgeedge with one FPr4S3 tetrahedra, edges with two equivalent OPr4S4 tetrahedra, and faces with five FPr4S3 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr3+ and four S2- atoms to form distorted OPr4S4 tetrahedra that share corners with two OPr4S4 tetrahedra, corners with nine FPr4S3 tetrahedra, an edgeedge with one FPr4S3 tetrahedra, edges with two equivalent OPr4S4 tetrahedra, faces with two equivalent OPr4S4 tetrahedra, and faces with three FPr4S3 tetrahedra. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form distorted FPr4S3 tetrahedra that share corners with two equivalent FPr4S4 tetrahedra, corners with three OPr4S4 tetrahedra, edges with seven FPr4S3 tetrahedra, a faceface with one FPr4S4 tetrahedra, and faces with two equivalent OPr4S4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form distorted FPr4S3 tetrahedra that share corners with two equivalent OPr4S4 tetrahedra, corners with three FPr4S4 tetrahedra, an edgeedge with one OPr4S4 tetrahedra, edges with six FPr4S3 tetrahedra, a faceface with one FPr4S4 tetrahedra, and faces with two equivalent OPr4S4 tetrahedra. In the ninth F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form FPr4S3 tetrahedra that share a cornercorner with one FPr4S4 tetrahedra, corners with four OPr4S4 tetrahedra, edges with seven FPr4S3 tetrahedra, and faces with three OPr4S4 tetrahedra. In the tenth F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form FPr4S3 tetrahedra that share corners with two equivalent FPr4S4 tetrahedra, corners with three OPr4S4 tetrahedra, an edgeedge with one OPr4S4 tetrahedra, edges with six FPr4S3 tetrahedra, a faceface with one OPr4S4 tetrahedra, and faces with two equivalent FPr4S4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form distorted FPr4S3 tetrahedra that share corners with two equivalent FPr4S4 tetrahedra, corners with three OPr4S4 tetrahedra, an edgeedge with one OPr4S4 tetrahedra, edges with six FPr4S3 tetrahedra, and faces with three OPr4S4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form distorted FPr4S3 tetrahedra that share corners with five OPr4S4 tetrahedra, an edgeedge with one OPr4S4 tetrahedra, edges with six FPr4S3 tetrahedra, a faceface with one OPr4S4 tetrahedra, and faces with two equivalent FPr4S4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to three Pr3+ and six S2- atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Pr3+ and six S2- atoms. In the fifteenth F1- site, F1- is bonded to four Pr3+ and four S2- atoms to form FPr4S4 tetrahedra that share corners with five OPr4S4 tetrahedra, corners with six FPr4S4 tetrahedra, edges with three FPr4S4 tetrahedra, faces with two equivalent OPr4S4 tetrahedra, and faces with three FPr4S3 tetrahedra. In the sixteenth F1- site, F1- is bonded to four Pr3+ and four S2- atoms to form FPr4S4 tetrahedra that share corners with five OPr4S4 tetrahedra, corners with six FPr4S3 tetrahedra, edges with three FPr4S4 tetrahedra, faces with two equivalent OPr4S4 tetrahedra, and faces with three FPr4S3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ga4Fe13C2 by Materials Project

Ho2Fe13Ga4C2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted bent 120 degrees geometry to seven Fe, two equivalent Ga, and two C atoms. There are a spread of Ho–Fe bond distances ranging from 3.12–3.36 Å. There are one shorter (3.12 Å) and one longer (3.50 Å) Ho–Ga bond lengths. There are one shorter (2.46 Å) and one longer (2.49 Å) Ho–C bond lengths. In the second Ho site, Ho is bonded in a distorted bent 120 degrees geometry to eight Fe, one Ga, and two C atoms. There are a spread of Ho–Fe bond distances ranging from 3.09–3.51 Å. The Ho–Ga bond length is 3.17 Å. There are one shorter (2.48 Å) and one longer (2.53 Å) Ho–C bond lengths. There are thirteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.78 Å. The Fe–Ga bond length is 2.61 Å. The Fe–C bond length is 1.84 Å. In the second 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 2.46–2.78 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to two Ho, eight Fe, and two Ga atoms to form distorted FeHo2Ga2Fe8 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga3Fe7 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with three FeHo2Ga3Fe7 cuboctahedra, edges with two CHo2GaFe3 octahedra, faces with two equivalent GaHo3GaFe8 cuboctahedra, and faces with seven FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.73 Å. There are one shorter (2.53 Å) and one longer (2.61 Å) Fe–Ga bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to five Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.77 Å. The Fe–Ga bond length is 2.70 Å. The Fe–C bond length is 1.85 Å. In the fifth Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, edges with two CHo2GaFe3 octahedra, faces with two equivalent GaHo3GaFe8 cuboctahedra, and faces with seven FeHo2Ga2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. There are two shorter (2.52 Å) and one longer (2.67 Å) Fe–Ga bond lengths. In the sixth 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 2.47–2.79 Å. The Fe–C bond length is 1.83 Å. In the seventh Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.72 Å. There are a spread of Fe–Ga bond distances ranging from 2.64–2.68 Å. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to one Ho, twelve Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.57–2.70 Å. The Fe–Ga bond length is 2.57 Å. In the ninth Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2GaFe3 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two equivalent CHo2Ga2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. The Fe–Fe bond length is 2.41 Å. There are one shorter (2.47 Å) and two longer (2.50 Å) Fe–Ga bond lengths. In the tenth Fe site, Fe is bonded to two Ho, eight Fe, and two Ga atoms to form distorted FeHo2Ga2Fe8 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2Ga2Fe2 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two equivalent CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. Both Fe–Fe bond lengths are 2.42 Å. There are one shorter (2.45 Å) and one longer (2.47 Å) Fe–Ga bond lengths. In the eleventh Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share corners with three equivalent GaHo3GaFe8 cuboctahedra, corners with eleven FeHo2Ga2Fe8 cuboctahedra, an edgeedge with one FeHo3Ga2Fe7 cuboctahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with nine FeHo2Ga2Fe8 cuboctahedra, and faces with four CHo2GaFe3 octahedra. The Fe–Fe bond length is 2.42 Å. There are a spread of Fe–Ga bond distances ranging from 2.47–2.52 Å. In the twelfth Fe site, Fe is bonded to three Ho, seven Fe, and two Ga atoms to form distorted FeHo3Ga2Fe7 cuboctahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with nine FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga3Fe7 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.54 Å) and one longer (2.56 Å) Fe–Ga bond lengths. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to four Fe, one Ga, and one C atom. The Fe–Ga bond length is 2.54 Å. The Fe–C bond length is 1.86 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a single-bond geometry to four Fe, one Ga, and one C atom. The Ga–Ga bond length is 2.64 Å. The Ga–C bond length is 2.08 Å. In the second Ga site, Ga is bonded to three Ho, eight Fe, and one Ga atom to form distorted GaHo3GaFe8 cuboctahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with nine FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with four FeHo2Ga3Fe7 cuboctahedra, faces with eight FeHo2Ga2Fe8 cuboctahedra, and faces with two CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. In the third Ga site, Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.16 Å. In the fourth Ga site, Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.11 Å. There are two inequivalent C sites. In the first C site, C is bonded to two Ho, three Fe, and one Ga atom to form CHo2GaFe3 octahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with eight FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2Ga2Fe2 octahedra, edges with two FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, and faces with five FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the second C site, C is bonded to two Ho, two Fe, and two Ga atoms to form CHo2Ga2Fe2 octahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with eight FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2GaFe3 octahedra, edges with two FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, and faces with five FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2VNi9 by Materials Project

VNi9Al2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with twelve NiV4Ni8 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.51 Å) V–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent V and eight equivalent Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve NiV4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2V2Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.48 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 twelve NiV4Ni8 cuboctahedra, edges with four equivalent VNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2V2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to two equivalent V, eight Ni, and two equivalent Al atoms to form NiAl2V2Ni8 cuboctahedra that share corners with twelve NiAl2V2Ni8 cuboctahedra, edges with four equivalent VNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiV4Ni8 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. Both Ni–Al bond lengths are 2.55 Å. In the fourth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2V2Ni8 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 2.51 Å. All Ni–Al bond lengths are 2.49 Å. In the fifth 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 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. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiV4Ni8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with five equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6S3(OF4)2 by Materials Project

Nd6S3(OF4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Nd–S bond lengths are 2.97 Å. There are a spread of Nd–F bond distances ranging from 2.37–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Nd–S bond lengths are 2.95 Å. There are a spread of Nd–F bond distances ranging from 2.39–2.50 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Nd–S bond lengths are 2.98 Å. The Nd–O bond length is 2.35 Å. There are a spread of Nd–F bond distances ranging from 2.44–2.50 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Nd–S bond lengths are 3.00 Å. The Nd–O bond length is 2.38 Å. There are a spread of Nd–F bond distances ranging from 2.42–2.53 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Nd–S bond lengths are 2.96 Å. The Nd–O bond length is 2.38 Å. There are a spread of Nd–F bond distances ranging from 2.45–2.47 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Nd–S bond lengths are 2.96 Å. The Nd–O bond length is 2.32 Å. There are a spread of Nd–F bond distances ranging from 2.45–2.52 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to four S2-, two equivalent O2-, and three F1- atoms. There are two shorter (3.04 Å) and two longer (3.12 Å) Nd–S bond lengths. Both Nd–O bond lengths are 2.42 Å. There are a spread of Nd–F bond distances ranging from 2.39–2.53 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to four S2-, three O2-, and two F1- atoms. There are two shorter (3.07 Å) and two longer (3.25 Å) Nd–S bond lengths. There are one shorter (2.38 Å) and two longer (2.39 Å) Nd–O bond lengths. There are one shorter (2.45 Å) and one longer (2.55 Å) Nd–F bond lengths. In the ninth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to four S2-, two equivalent O2-, and three F1- atoms. There are two shorter (3.04 Å) and two longer (3.10 Å) Nd–S bond lengths. Both Nd–O bond lengths are 2.44 Å. There are a spread of Nd–F bond distances ranging from 2.40–2.52 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four S2-, one O2-, and four F1- atoms. There are two shorter (2.92 Å) and two longer (3.11 Å) Nd–S bond lengths. The Nd–O bond length is 2.39 Å. There are a spread of Nd–F bond distances ranging from 2.36–2.57 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to four S2-, three O2-, and two F1- atoms. There are two shorter (3.11 Å) and two longer (3.22 Å) Nd–S bond lengths. There are two shorter (2.36 Å) and one longer (2.37 Å) Nd–O bond lengths. There are one shorter (2.43 Å) and one longer (2.51 Å) Nd–F bond lengths. In the twelfth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four S2-, one O2-, and four F1- atoms. There are two shorter (2.98 Å) and two longer (3.03 Å) Nd–S bond lengths. The Nd–O bond length is 2.38 Å. There are a spread of Nd–F bond distances ranging from 2.35–2.58 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to six Nd3+, three O2-, and seven F1- atoms. There are two shorter (3.30 Å) and one longer (3.50 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.06–3.40 Å. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six Nd3+, two equivalent O2-, and eight F1- atoms. Both S–O bond lengths are 3.26 Å. There are a spread of S–F bond distances ranging from 3.06–3.45 Å. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+, three O2-, and seven F1- atoms. There are two shorter (3.24 Å) and one longer (3.34 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.04–3.37 Å. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to six Nd3+, four O2-, and six F1- atoms. There are a spread of S–O bond distances ranging from 3.25–3.46 Å. There are a spread of S–F bond distances ranging from 3.09–3.39 Å. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to six Nd3+, two O2-, and eight F1- atoms. There are one shorter (3.37 Å) and one longer (3.40 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.11–3.21 Å. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+, two O2-, and eight F1- atoms. There are one shorter (3.31 Å) and one longer (3.38 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.13–3.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ and four S2- atoms to form ONd4S4 tetrahedra that share corners with four ONd4S4 tetrahedra, corners with seven FNd4S3 tetrahedra, an edgeedge with one FNd4S3 tetrahedra, edges with two equivalent ONd4S4 tetrahedra, faces with two equivalent ONd4S4 tetrahedra, and faces with three FNd4S3 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ and four S2- atoms to form ONd4S4 tetrahedra that share corners with four ONd4S4 tetrahedra, corners with seven FNd4S3 tetrahedra, an edgeedge with one FNd4S3 tetrahedra, edges with two equivalent ONd4S4 tetrahedra, and faces with five FNd4S3 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ and four S2- atoms to form ONd4S4 tetrahedra that share corners with four ONd4S4 tetrahedra, corners with seven FNd4S3 tetrahedra, an edgeedge with one FNd4S3 tetrahedra, edges with two equivalent ONd4S4 tetrahedra, and faces with five FNd4S3 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ and four S2- atoms to form distorted ONd4S4 tetrahedra that share corners with two ONd4S4 tetrahedra, corners with nine FNd4S3 tetrahedra, an edgeedge with one FNd4S3 tetrahedra, edges with two equivalent ONd4S4 tetrahedra, faces with two equivalent ONd4S4 tetrahedra, and faces with three FNd4S3 tetrahedra. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Nd3+ and six S2- atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Nd3+ and six S2- atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the eighth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the ninth F1- site, F1- is bonded to four Nd3+ and three S2- atoms to form distorted FNd4S3 tetrahedra that share corners with two equivalent FNd4S4 tetrahedra, corners with three ONd4S4 tetrahedra, edges with seven FNd4S3 tetrahedra, a faceface with one FNd4S4 tetrahedra, and faces with two equivalent ONd4S4 tetrahedra. In the tenth F1- site, F1- is bonded to four Nd3+ and three S2- atoms to form distorted FNd4S3 tetrahedra that share corners with two equivalent ONd4S4 tetrahedra, corners with three FNd4S4 tetrahedra, an edgeedge with one ONd4S4 tetrahedra, edges with six FNd4S3 tetrahedra, a faceface with one FNd4S4 tetrahedra, and faces with two equivalent ONd4S4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Nd3+ and three S2- atoms to form FNd4S3 tetrahedra that share a cornercorner with one FNd4S4 tetrahedra, corners with four ONd4S4 tetrahedra, edges with seven FNd4S3 tetrahedra, and faces with three ONd4S4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Nd3+ and three S2- atoms to form FNd4S3 tetrahedra that share corners with two equivalent FNd4S4 tetrahedra, corners with three ONd4S4 tetrahedra, an edgeedge with one ONd4S4 tetrahedra, edges with six FNd4S3 tetrahedra, a faceface with one ONd4S4 tetrahedra, and faces with two equivalent FNd4S4 tetrahedra. In the thirteenth F1- site, F1- is bonded to four Nd3+ and three S2- atoms to form distorted FNd4S3 tetrahedra that share corners with two equivalent FNd4S4 tetrahedra, corners with three ONd4S4 tetrahedra, an edgeedge with one ONd4S4 tetrahedra, edges with six FNd4S3 tetrahedra, and faces with three ONd4S4 tetrahedra. In the fourteenth F1- site, F1- is bonded to four Nd3+ and three S2- atoms to form distorted FNd4S3 tetrahedra that share corners with five ONd4S4 tetrahedra, an edgeedge with one ONd4S4 tetrahedra, edges with six FNd4S3 tetrahedra, a faceface with one ONd4S4 tetrahedra, and faces with two equivalent FNd4S4 tetrahedra. In the fifteenth F1- site, F1- is bonded to four Nd3+ and four S2- atoms to form FNd4S4 tetrahedra that share corners with five ONd4S4 tetrahedra, corners with six FNd4S3 tetrahedra, edges with three FNd4S3 tetrahedra, faces with two equivalent ONd4S4 tetrahedra, and faces with three FNd4S3 tetrahedra. In the sixteenth F1- site, F1- is bonded to four Nd3+ and four S2- atoms to form distorted FNd4S4 tetrahedra that share corners with five ONd4S4 tetrahedra, corners with six FNd4S3 tetrahedra, edges with three FNd4S4 tetrahedra, faces with two equivalent ONd4S4 tetrahedra, and faces with three FNd4S3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4BaTi6S20O by Materials Project

K4BaTi6S20O crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve S+1.40- atoms to form distorted KS12 cuboctahedra that share corners with four TiS6O pentagonal bipyramids, edges with four KS12 cuboctahedra, edges with two equivalent TiS6O pentagonal bipyramids, faces with two equivalent KS12 cuboctahedra, faces with two equivalent BaS12 cuboctahedra, and faces with four TiS6O pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.30–3.73 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve S+1.40- atoms. There are a spread of K–S bond distances ranging from 3.27–3.74 Å. In the third K1+ site, K1+ is bonded to twelve S+1.40- atoms to form distorted KS12 cuboctahedra that share corners with four equivalent TiS6O pentagonal bipyramids, edges with three equivalent KS12 cuboctahedra, edges with two equivalent TiS6O pentagonal bipyramids, faces with two equivalent KS12 cuboctahedra, faces with two equivalent BaS12 cuboctahedra, and faces with four TiS6O pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.29–3.75 Å. In the fourth K1+ site, K1+ is bonded to twelve S+1.40- atoms to form KS12 cuboctahedra that share corners with six TiS6O pentagonal bipyramids, an edgeedge with one KS12 cuboctahedra, edges with two equivalent BaS12 cuboctahedra, faces with four KS12 cuboctahedra, and faces with six TiS6O pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.32–3.56 Å. Ba2+ is bonded to twelve S+1.40- atoms to form BaS12 cuboctahedra that share corners with six TiS6O pentagonal bipyramids, edges with two equivalent KS12 cuboctahedra, faces with four KS12 cuboctahedra, and faces with six TiS6O pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.33–3.55 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six S+1.40- and one O2- atom to form distorted TiS6O pentagonal bipyramids that share a cornercorner with one BaS12 cuboctahedra, corners with three KS12 cuboctahedra, a cornercorner with one TiS6O pentagonal bipyramid, an edgeedge with one KS12 cuboctahedra, a faceface with one BaS12 cuboctahedra, faces with two KS12 cuboctahedra, and faces with four TiS6O pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.37–2.56 Å. The Ti–O bond length is 2.32 Å. In the second Ti4+ site, Ti4+ is bonded to six S+1.40- and one O2- atom to form distorted TiS6O pentagonal bipyramids that share a cornercorner with one BaS12 cuboctahedra, corners with two KS12 cuboctahedra, a cornercorner with one TiS6O pentagonal bipyramid, an edgeedge with one KS12 cuboctahedra, a faceface with one BaS12 cuboctahedra, faces with two KS12 cuboctahedra, and faces with four TiS6O pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.38–2.57 Å. The Ti–O bond length is 2.29 Å. In the third Ti4+ site, Ti4+ is bonded to six S+1.40- and one O2- atom to form distorted TiS6O pentagonal bipyramids that share a cornercorner with one BaS12 cuboctahedra, corners with two KS12 cuboctahedra, a cornercorner with one TiS6O pentagonal bipyramid, a faceface with one BaS12 cuboctahedra, faces with three KS12 cuboctahedra, and faces with four TiS6O pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.37–2.60 Å. The Ti–O bond length is 2.31 Å. There are ten inequivalent S+1.40- sites. In the first S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, one Ti4+, and one S+1.40- atom. The S–S bond length is 2.07 Å. In the second S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to three K1+, one Ti4+, and one S+1.40- atom. The S–S bond length is 2.07 Å. In the third S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, one Ti4+, and one S+1.40- atom. In the fourth S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to three K1+, one Ti4+, and one S+1.40- atom. The S–S bond length is 2.07 Å. In the fifth S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, one Ti4+, and one S+1.40- atom. In the sixth S+1.40- site, S+1.40- is bonded in a 3-coordinate geometry to two K1+, one Ba2+, and three Ti4+ atoms. In the seventh S+1.40- site, S+1.40- is bonded in a 3-coordinate geometry to two K1+, one Ba2+, and three Ti4+ atoms. In the eighth S+1.40- site, S+1.40- is bonded in a 4-coordinate geometry to two K1+, one Ba2+, and three Ti4+ atoms. In the ninth S+1.40- site, S+1.40- is bonded in a 4-coordinate geometry to three K1+ and three Ti4+ atoms. In the tenth S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to three K1+, one Ti4+, and one S+1.40- atom. O2- is bonded in an octahedral geometry to six Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPdRuRh by Materials Project

MoRuRhPd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo, three equivalent Ru, and three equivalent Rh atoms to form MoMo6Ru3Rh3 cuboctahedra that share corners with six equivalent MoMo6Ru3Rh3 cuboctahedra, corners with twelve equivalent PdPd6Ru3Rh3 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, faces with two equivalent PdPd6Ru3Rh3 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, and faces with six equivalent RhMo3Pd3Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Ru bond lengths are 2.67 Å. All Mo–Rh bond lengths are 2.69 Å. Ru is bonded to three equivalent Mo, six equivalent Ru, and three equivalent Pd atoms to form RuMo3Pd3Ru6 cuboctahedra that share corners with six equivalent RuMo3Pd3Ru6 cuboctahedra, corners with twelve equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent RhMo3Pd3Rh6 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å. All Ru–Pd bond lengths are 2.79 Å. Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with twelve equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent RuMo3Pd3Ru6 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.83 Å. Pd is bonded to three equivalent Ru, three equivalent Rh, and six equivalent Pd atoms to form PdPd6Ru3Rh3 cuboctahedra that share corners with six equivalent PdPd6Ru3Rh3 cuboctahedra, corners with twelve equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14FeSi by Materials Project

Mg14FeSi 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 SiMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.25 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.26 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Si atoms to form distorted MgMg8Fe2Si2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with eight MgMg8Fe2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.12 Å. There are one shorter (3.02 Å) and one longer (3.17 Å) Mg–Fe bond lengths. There are one shorter (2.99 Å) and one longer (3.20 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with four equivalent SiMg10Fe2 cuboctahedra, corners with ten MgMg8Fe2Si2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.29 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, one Fe, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.02–3.18 Å. The Mg–Fe bond length is 2.91 Å. The Mg–Si bond length is 2.93 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Fe atom to form distorted MgMg11Fe cuboctahedra that share corners with ten MgMg11Fe cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one FeMg10Si2 cuboctahedra, faces with three equivalent SiMg10Fe2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Fe bond length is 3.01 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Si atom to form distorted MgMg11Si cuboctahedra that share corners with ten MgMg11Fe cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one SiMg10Fe2 cuboctahedra, faces with three equivalent FeMg10Si2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Si bond length is 3.03 Å. Fe is bonded to ten Mg and two equivalent Si atoms to form distorted FeMg10Si2 cuboctahedra that share corners with six equivalent FeMg10Si2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with eight MgMg11Fe cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. Both Fe–Si bond lengths are 3.11 Å. Si is bonded to ten Mg and two equivalent Fe atoms to form distorted SiMg10Fe2 cuboctahedra that share corners with six equivalent SiMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with eight MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrY by Materials Project

YPr is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded to nine Pr and three equivalent Y atoms to form PrPr9Y3 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with twelve YPr3Y9 cuboctahedra, edges with six equivalent YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with eight YPr3Y9 cuboctahedra, and faces with twelve PrPr9Y3 cuboctahedra. There are six shorter (3.67 Å) and three longer (3.72 Å) Pr–Pr bond lengths. All Pr–Y bond lengths are 3.60 Å. In the second Pr site, Pr is bonded to six equivalent Pr and six Y atoms to form PrPr6Y6 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr6Y6 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with twelve YPr3Y9 cuboctahedra, faces with seven PrPr6Y6 cuboctahedra, and faces with thirteen YPr3Y9 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. There are three shorter (3.62 Å) and three longer (3.64 Å) Pr–Y bond lengths. In the third Pr site, Pr is bonded to nine Pr and three equivalent Y atoms to form PrPr9Y3 cuboctahedra that share corners with three equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr6Y6 cuboctahedra, edges with nine YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. All Pr–Y bond lengths are 3.62 Å. In the fourth Pr site, Pr is bonded to six equivalent Pr and six Y atoms to form PrPr6Y6 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr9Y3 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with twelve YPr6Y6 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with thirteen YPr3Y9 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. There are three shorter (3.62 Å) and three longer (3.64 Å) Pr–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Pr and nine Y atoms to form YPr3Y9 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with fifteen YPr6Y6 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with twelve YPr3Y9 cuboctahedra. There are three shorter (3.57 Å) and six longer (3.67 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six Pr and six equivalent Y atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with nine YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Y–Y bond lengths are 3.67 Å. In the third Y site, Y is bonded to three equivalent Pr and nine Y atoms to form YPr3Y9 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with nine PrPr6Y6 cuboctahedra, edges with nine PrPr9Y3 cuboctahedra, edges with twelve YPr3Y9 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with twelve YPr3Y9 cuboctahedra. All Y–Y bond lengths are 3.67 Å. In the fourth Y site, Y is bonded to six Pr and six equivalent Y atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with nine YPr6Y6 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Y–Pr bond lengths are 3.62 Å. All Y–Y bond lengths are 3.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(V3S4)4 by Materials Project

Tl(V3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent V+2.58+ sites. In the first V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.32–2.54 Å. In the second V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the third V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.32–2.53 Å. In the fourth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the fifth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the sixth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.53 Å. In the seventh V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the eighth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the ninth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the tenth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the eleventh V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the twelfth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.03 Å) and three longer (3.19 Å) Tl–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the second S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the third S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fourth S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms.

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