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DOE OSTI2020

Materials Data on MnFePd6 by Materials Project

MnFePd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with four equivalent MnPd12 cuboctahedra, corners with eight equivalent FePd12 cuboctahedra, edges with twenty-four PdFe4Pd8 cuboctahedra, faces with two equivalent FePd12 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with twelve PdMn4Pd8 cuboctahedra. There are four shorter (2.77 Å) and eight longer (2.79 Å) Mn–Pd bond lengths. Fe is bonded to twelve Pd atoms to form FePd12 cuboctahedra that share corners with four equivalent FePd12 cuboctahedra, corners with eight equivalent MnPd12 cuboctahedra, edges with twenty-four PdMn4Pd8 cuboctahedra, faces with two equivalent MnPd12 cuboctahedra, faces with four equivalent FePd12 cuboctahedra, and faces with twelve PdFe4Pd8 cuboctahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Fe–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Fe and eight equivalent Pd atoms to form PdFe4Pd8 cuboctahedra that share corners with twelve PdFe4Pd8 cuboctahedra, edges with eight equivalent MnPd12 cuboctahedra, edges with sixteen equivalent PdMn2Fe2Pd8 cuboctahedra, faces with four equivalent FePd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å. In the second Pd site, Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with twelve PdFe4Pd8 cuboctahedra, edges with eight equivalent FePd12 cuboctahedra, edges with sixteen equivalent PdMn2Fe2Pd8 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å. In the third Pd site, Pd is bonded to two equivalent Mn, two equivalent Fe, and eight Pd atoms to form distorted PdMn2Fe2Pd8 cuboctahedra that share corners with twelve equivalent PdMn2Fe2Pd8 cuboctahedra, edges with four equivalent MnPd12 cuboctahedra, edges with four equivalent FePd12 cuboctahedra, edges with sixteen PdFe4Pd8 cuboctahedra, faces with two equivalent MnPd12 cuboctahedra, faces with two equivalent FePd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYIn6 by Materials Project

LaYIn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded to twelve In atoms to form LaIn12 cuboctahedra that share corners with four equivalent LaIn12 cuboctahedra, corners with eight equivalent YIn12 cuboctahedra, edges with twenty-four InY4In8 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, faces with four equivalent LaIn12 cuboctahedra, and faces with twelve InLa4In8 cuboctahedra. There are four shorter (3.36 Å) and eight longer (3.38 Å) La–In bond lengths. Y is bonded to twelve In atoms to form YIn12 cuboctahedra that share corners with four equivalent YIn12 cuboctahedra, corners with eight equivalent LaIn12 cuboctahedra, edges with twenty-four InLa4In8 cuboctahedra, faces with two equivalent LaIn12 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with twelve InY4In8 cuboctahedra. There are eight shorter (3.30 Å) and four longer (3.36 Å) Y–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent La and eight equivalent In atoms to form distorted InLa4In8 cuboctahedra that share corners with twelve InLa4In8 cuboctahedra, edges with eight equivalent YIn12 cuboctahedra, edges with sixteen equivalent InLa2Y2In8 cuboctahedra, faces with four equivalent LaIn12 cuboctahedra, and faces with fourteen InLa4In8 cuboctahedra. All In–In bond lengths are 3.38 Å. In the second In site, In is bonded to four equivalent Y and eight equivalent In atoms to form InY4In8 cuboctahedra that share corners with twelve InLa4In8 cuboctahedra, edges with eight equivalent LaIn12 cuboctahedra, edges with sixteen equivalent InLa2Y2In8 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with fourteen InLa4In8 cuboctahedra. All In–In bond lengths are 3.30 Å. In the third In site, In is bonded to two equivalent La, two equivalent Y, and eight In atoms to form distorted InLa2Y2In8 cuboctahedra that share corners with twelve equivalent InLa2Y2In8 cuboctahedra, edges with four equivalent LaIn12 cuboctahedra, edges with four equivalent YIn12 cuboctahedra, edges with sixteen InLa4In8 cuboctahedra, faces with two equivalent LaIn12 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, and faces with fourteen InLa4In8 cuboctahedra. All In–In bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Mn3FeO14 by Materials Project

Sr6Mn3FeO14 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.76 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.76 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. There are three inequivalent Mn+4.33+ sites. In the first Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the third Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+4.33+ atom to form distorted OSr5Mn octahedra that share corners with twelve OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 9–55°. In the second O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with twelve OSr4MnFe octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 10–55°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+4.33+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4MnFe octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–48°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn+4.33+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4MnFe octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–48°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+4.33+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.33+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+, one Mn+4.33+, and one Fe3+ atom to form distorted OSr4MnFe octahedra that share corners with eight OSr5Mn octahedra, edges with two equivalent OSr4MnFe octahedra, and faces with six OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCuNi6 by Materials Project

Ni6CuAl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen equivalent NiAl2Cu2Ni8 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 2.51 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Cu2Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Cu bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Cu, and two equivalent Al atoms to form NiAl2Cu2Ni8 cuboctahedra that share corners with twelve equivalent NiAl2Cu2Ni8 cuboctahedra, edges with four equivalent CuNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent CuNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. Both Ni–Cu bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.51 Å. Cu is bonded to twelve Ni atoms to form CuNi12 cuboctahedra that share corners with four equivalent CuNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with twelve NiCu4Ni8 cuboctahedra. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent CuNi12 cuboctahedra, edges with twenty-four NiCu4Ni8 cuboctahedra, faces with two equivalent CuNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaSiNi6 by Materials Project

Ni6GaSi is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent SiNi12 cuboctahedra, edges with sixteen equivalent NiGa2Si2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Si atoms to form NiSi4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa2Si2Ni8 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. All Ni–Si bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Ga, and two equivalent Si atoms to form NiGa2Si2Ni8 cuboctahedra that share corners with twelve equivalent NiGa2Si2Ni8 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent SiNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Ga bond lengths are 2.54 Å. Both Ni–Si bond lengths are 2.45 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent SiNi12 cuboctahedra, edges with twenty-four NiSi4Ni8 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. Si is bonded to twelve Ni atoms to form SiNi12 cuboctahedra that share corners with four equivalent SiNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with twelve NiSi4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTi2Mn2O12 by Materials Project

Sr3LaTi2Mn2O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six equivalent TiO6 octahedra. There are six shorter (2.78 Å) and six longer (2.82 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six equivalent MnO6 octahedra. There are six shorter (2.72 Å) and six longer (2.78 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.96 Å) and three longer (1.97 Å) Ti–O bond length. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent MnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.96 Å) and three longer (1.97 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ti4+, and one Mn+3.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LiIrRuO9 by Materials Project

LiBa3RuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.16 Å) and three longer (2.19 Å) Li–O bond lengths. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are nine shorter (2.94 Å) and three longer (2.95 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent LiO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.90–2.97 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent LiO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (2.91 Å) and nine longer (2.94 Å) Ba–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.89 Å) and three longer (2.09 Å) Ru–O bond length. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.93 Å) and three longer (2.04 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru6+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrCa2(WO6)2 by Materials Project

Ba3SrCa2(WO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.24 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.28 Å. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.00 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are three shorter (2.31 Å) and three longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (2.30 Å) and four longer (2.31 Å) Ca–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is three shorter (1.96 Å) and three longer (1.97 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is three shorter (1.96 Å) and three longer (1.97 Å) W–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one Ca2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Sr2+, one Ca2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNbAl6 by Materials Project

TaNbAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with four equivalent TaAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlTa2Nb2Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. There are four shorter (2.73 Å) and eight longer (2.88 Å) Ta–Al bond lengths. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, corners with eight equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen equivalent AlTa2Nb2Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. There are four shorter (2.73 Å) and eight longer (2.89 Å) Nb–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent TaAl12 cuboctahedra, edges with twenty-four AlTa4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Ta and eight equivalent Al atoms to form distorted AlTa4Al8 cuboctahedra that share corners with four equivalent AlTa4Al8 cuboctahedra, corners with eight equivalent NbAl12 cuboctahedra, edges with twenty-four AlNb4Al8 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with twelve AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded to two equivalent Ta, two equivalent Nb, and eight Al atoms to form AlTa2Nb2Al8 cuboctahedra that share corners with twelve equivalent AlTa2Nb2Al8 cuboctahedra, edges with four equivalent TaAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with sixteen AlNb4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6PtRh by Materials Project

Mn6RhPt is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to eight equivalent Mn and four equivalent Pt atoms to form distorted MnMn8Pt4 cuboctahedra that share corners with twelve MnMn8Pt4 cuboctahedra, edges with eight equivalent RhMn12 cuboctahedra, edges with sixteen equivalent MnMn8Pt2Rh2 cuboctahedra, faces with four equivalent PtMn12 cuboctahedra, and faces with fourteen MnMn8Pt4 cuboctahedra. All Mn–Mn bond lengths are 2.57 Å. All Mn–Pt bond lengths are 2.57 Å. In the second Mn site, Mn is bonded to eight equivalent Mn and four equivalent Rh atoms to form distorted MnMn8Rh4 cuboctahedra that share corners with twelve MnMn8Pt4 cuboctahedra, edges with eight equivalent PtMn12 cuboctahedra, edges with sixteen equivalent MnMn8Pt2Rh2 cuboctahedra, faces with four equivalent RhMn12 cuboctahedra, and faces with fourteen MnMn8Pt4 cuboctahedra. All Mn–Mn bond lengths are 2.56 Å. All Mn–Rh bond lengths are 2.57 Å. In the third Mn site, Mn is bonded to eight Mn, two equivalent Rh, and two equivalent Pt atoms to form distorted MnMn8Pt2Rh2 cuboctahedra that share corners with twelve equivalent MnMn8Pt2Rh2 cuboctahedra, edges with four equivalent RhMn12 cuboctahedra, edges with four equivalent PtMn12 cuboctahedra, edges with sixteen MnMn8Pt4 cuboctahedra, faces with two equivalent RhMn12 cuboctahedra, faces with two equivalent PtMn12 cuboctahedra, and faces with fourteen MnMn8Pt4 cuboctahedra. All Mn–Mn bond lengths are 2.57 Å. Both Mn–Rh bond lengths are 2.56 Å. Both Mn–Pt bond lengths are 2.57 Å. Rh is bonded to twelve Mn atoms to form RhMn12 cuboctahedra that share corners with four equivalent RhMn12 cuboctahedra, corners with eight equivalent PtMn12 cuboctahedra, edges with twenty-four MnMn8Pt4 cuboctahedra, faces with two equivalent PtMn12 cuboctahedra, faces with four equivalent RhMn12 cuboctahedra, and faces with twelve MnMn8Rh4 cuboctahedra. Pt is bonded to twelve Mn atoms to form PtMn12 cuboctahedra that share corners with four equivalent PtMn12 cuboctahedra, corners with eight equivalent RhMn12 cuboctahedra, edges with twenty-four MnMn8Rh4 cuboctahedra, faces with two equivalent RhMn12 cuboctahedra, faces with four equivalent PtMn12 cuboctahedra, and faces with twelve MnMn8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Mo6PtN2 by Materials Project

Mo6Fe3PtN2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pt, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.85 Å. The Mo–Pt bond length is 2.82 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pt, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.69–2.92 Å. There are one shorter (2.79 Å) and one longer (2.81 Å) Mo–Pt bond lengths. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.65–2.83 Å. The Mo–Pt bond length is 2.82 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.76–2.90 Å. There are one shorter (2.81 Å) and one longer (2.87 Å) Mo–Pt bond lengths. There are one shorter (2.09 Å) and one longer (2.11 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–3.04 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Mo–Pt bond lengths. Both Mo–N bond lengths are 2.10 Å. In the sixth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.72–2.80 Å. The Mo–Pt bond length is 2.86 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mo–N bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mo and three Fe atoms to form FeFe3Mo9 cuboctahedra that share corners with four equivalent PtFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four FeFe3Mo9 cuboctahedra, faces with four equivalent PtFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.44 Å. In the second Fe site, Fe is bonded to nine Mo, two equivalent Fe, and one Pt atom to form distorted FeFe2Mo9Pt cuboctahedra that share corners with five equivalent PtFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, faces with four FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. The Fe–Pt bond length is 2.57 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo, one Fe, and two equivalent Pt atoms. Both Fe–Pt bond lengths are 2.56 Å. Pt is bonded to nine Mo and three Fe atoms to form distorted PtFe3Mo9 cuboctahedra that share corners with two equivalent PtFe3Mo9 cuboctahedra, corners with nine FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, faces with six FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one PtFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent PtFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr(SnO3)4 by Materials Project

Ba3Sr(SnO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are eight shorter (2.95 Å) and four longer (2.96 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are ten shorter (2.95 Å) and two longer (2.97 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are ten shorter (2.93 Å) and two longer (2.95 Å) Sr–O bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.09 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.08 Å) and two longer (2.09 Å) Sn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca(FeO3)5 by Materials Project

Sr4Ca(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are nine shorter (2.76 Å) and three longer (2.78 Å) Sr–O bond lengths. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ca–O bond lengths are 2.75 Å. 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 six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four equivalent OSr3CaFe2 octahedra, and faces with eight equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to three equivalent Sr, one Ca, and two equivalent Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with eight OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded to four equivalent Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with eight OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OSr2Ca2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with eight OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3YbIrRuO9 by Materials Project

Ba3YbRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent YbO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.95–3.08 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent YbO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.94–3.11 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent YbO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. All Ba–O bond lengths are 2.98 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.23 Å) and three longer (2.26 Å) Yb–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.92 Å) and three longer (2.07 Å) Ru–O bond length. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.95 Å) and three longer (2.04 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm(CoO3)2 by Materials Project

BaSm(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–2.92 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SmO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.51–2.81 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SmO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.51–2.81 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–O bond distances ranging from 1.91–2.02 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a linear geometry to four Sm3+ and two equivalent Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sm3+ and two equivalent Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Sm3+, and two equivalent Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Sm3+, and two equivalent Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeYIn6 by Materials Project

CeYIn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with four equivalent CeIn12 cuboctahedra, corners with eight equivalent YIn12 cuboctahedra, edges with twenty-four InY4In8 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.32 Å) Ce–In bond lengths. Y is bonded to twelve In atoms to form YIn12 cuboctahedra that share corners with four equivalent YIn12 cuboctahedra, corners with eight equivalent CeIn12 cuboctahedra, edges with twenty-four InCe4In8 cuboctahedra, faces with two equivalent CeIn12 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with twelve InY4In8 cuboctahedra. All Y–In bond lengths are 3.31 Å. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Ce and eight equivalent In atoms to form distorted InCe4In8 cuboctahedra that share corners with twelve InCe4In8 cuboctahedra, edges with eight equivalent YIn12 cuboctahedra, edges with sixteen equivalent InCe2Y2In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with fourteen InCe4In8 cuboctahedra. All In–In bond lengths are 3.32 Å. In the second In site, In is bonded to four equivalent Y and eight equivalent In atoms to form distorted InY4In8 cuboctahedra that share corners with twelve InCe4In8 cuboctahedra, edges with eight equivalent CeIn12 cuboctahedra, edges with sixteen equivalent InCe2Y2In8 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with fourteen InCe4In8 cuboctahedra. All In–In bond lengths are 3.31 Å. In the third In site, In is bonded to two equivalent Ce, two equivalent Y, and eight In atoms to form distorted InCe2Y2In8 cuboctahedra that share corners with twelve equivalent InCe2Y2In8 cuboctahedra, edges with four equivalent CeIn12 cuboctahedra, edges with four equivalent YIn12 cuboctahedra, edges with sixteen InCe4In8 cuboctahedra, faces with two equivalent CeIn12 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, and faces with fourteen InCe4In8 cuboctahedra. All In–In bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sc by Materials Project

Ce3Sc crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to nine Ce and three equivalent Sc atoms to form CeCe9Sc3 cuboctahedra that share corners with twelve CeCe9Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with twelve CeCe9Sc3 cuboctahedra. There are three shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. All Ce–Sc bond lengths are 3.39 Å. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with six equivalent ScCe6Sc6 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, and faces with eighteen CeCe9Sc3 cuboctahedra. All Ce–Ce bond lengths are 3.39 Å. In the third Ce site, Ce is bonded to nine Ce and three equivalent Sc atoms to form CeCe9Sc3 cuboctahedra that share corners with seventeen CeCe13Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with sixteen CeCe13Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with fifteen CeCe9Sc3 cuboctahedra. There are three shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. All Ce–Sc bond lengths are 3.39 Å. In the fourth Ce site, Ce is bonded to sixteen Ce atoms to form CeCe16 cuboctahedra that share corners with six ScCe6Sc6 cuboctahedra, corners with sixteen CeCe9Sc3 cuboctahedra, edges with six ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, and faces with thirty-four CeCe9Sc3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.39–6.78 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six ScCe6Sc6 cuboctahedra, corners with eleven CeCe13Sc3 cuboctahedra, edges with six ScCe6Sc6 cuboctahedra, edges with sixteen CeCe9Sc3 cuboctahedra, and faces with twenty-one CeCe9Sc3 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to thirteen Ce and three equivalent Sc atoms to form CeCe13Sc3 cuboctahedra that share corners with five equivalent ScCe6Sc6 cuboctahedra, corners with seventeen CeCe9Sc3 cuboctahedra, edges with four equivalent ScCe6Sc6 cuboctahedra, edges with twenty CeCe9Sc3 cuboctahedra, faces with nine equivalent ScCe6Sc6 cuboctahedra, and faces with twenty-five CeCe13Sc3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.39–6.78 Å. All Ce–Sc bond lengths are 3.39 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Ce and six equivalent Sc atoms to form ScCe6Sc6 cuboctahedra that share corners with six CeCe12 cuboctahedra, corners with six equivalent ScCe6Sc6 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with twelve equivalent CeCe9Sc3 cuboctahedra. All Sc–Sc bond lengths are 3.39 Å. In the second Sc site, Sc is bonded to six Ce and six equivalent Sc atoms to form ScCe6Sc6 cuboctahedra that share corners with six equivalent ScCe6Sc6 cuboctahedra, corners with eleven CeCe13Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with sixteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with fifteen CeCe9Sc3 cuboctahedra. All Sc–Sc bond lengths are 3.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8V6O19 by Materials Project

Sr8V6O19 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with six VO6 octahedra, and faces with two equivalent VO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.77–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with six VO6 octahedra, and faces with two equivalent VO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.78–2.84 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.79 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.80 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.80 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.81 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.80 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra and corners with four equivalent VO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.98 Å) and one longer (1.99 Å) V–O bond length. In the second V+3.67+ site, V+3.67+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There is one shorter (1.96 Å) and four longer (1.99 Å) V–O bond length. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, a cornercorner with one VO5 square pyramid, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of V–O bond distances ranging from 1.89–2.00 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five VO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.94–2.10 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is one shorter (1.91 Å) and four longer (1.95 Å) V–O bond length. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four equivalent VO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one V+3.67+ atom to form distorted OSr5V octahedra that share corners with twelve OSr4V2 octahedra, edges with eight OSr5V octahedra, and faces with four equivalent OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. In the second O2- site, O2- is bonded to five Sr2+ and one V+3.67+ atom to form distorted OSr5V octahedra that share corners with twelve OSr4V2 octahedra, edges with eight OSr5V octahedra, and faces with four equivalent OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. In the third O2- site, O2- is bonded to five Sr2+ and one V+3.67+ atom to form distorted OSr5V octahedra that share corners with eight OSr4V2 octahedra and edges with eight OSr5V octahedra. The corner-sharing octahedra tilt angles range from 8–46°. In the fourth O2- site, O2- is bonded to five Sr2+ and one V+3.67+ atom to form distorted OSr5V octahedra that share corners with eight OSr4V2 octahedra and edges with eight OSr5V octahedra. The corner-sharing octahedra tilt angles range from 10–46°. In the fifth O2- site, O2- is bonded to four Sr2+ and two V+3.67+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 5–57°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V+3.67+ atoms.

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