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DOE OSTI2020

Materials Data on La3SmCr2(FeO6)2 by Materials Project

SmLa3Cr2(FeO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.77 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.80 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Nb8O24 by Materials Project

K5Na3Nb8O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.88 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.86 Å) and four longer (2.88 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are four shorter (2.86 Å) and eight longer (2.88 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.88 Å) K–O bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.86 Å) Na–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Mo3WO12 by Materials Project

K2Na2WMo3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.86 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.86 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.96–2.08 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (2.00 Å) Mo–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent W2+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK2Na2Mo2 octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight equivalent OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent W2+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK2Na2MoW octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK2Na2MoW octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight equivalent OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W2+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4Mo2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Ti8O24 by Materials Project

Ba3Sr5Ti8O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm 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 BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.86 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.86 Å) Ba–O bond lengths. There are four 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 BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.81 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, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.83 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.80 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.83 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3SmV2Cr2O12 by Materials Project

SmLa3V2Cr2O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.73–2.79 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.82 Å. V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.94–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two equivalent V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two equivalent Cr+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.50+, and one Cr+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.50+, and one Cr+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Cr8O24 by Materials Project

Sm3La5Cr8O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. 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 LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Sm–O bond lengths are 2.76 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.78 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.78 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) La–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa4TiCr4O15 by Materials Project

BaLa4TiCr4O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm 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 ten LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.86 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.82 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.86 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.95 Å) and two longer (1.97 Å) Ti–O bond length. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is four shorter (1.98 Å) and two longer (2.00 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.97 Å) and two longer (1.98 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Fe by Materials Project

Mg14CeFe crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.31 Å. Both Mg–Fe bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.38 Å. Both Mg–Ce bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.29 Å. Both Mg–Fe bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.35 Å. Both Mg–Ce bond lengths are 3.22 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.23 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.23 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 3.11–3.32 Å. The Mg–Ce bond length is 3.32 Å. The Mg–Fe bond length is 2.97 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.33 Å. The Mg–Ce bond length is 3.32 Å. The Mg–Fe bond length is 2.96 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Fe atom. Both Mg–Mg bond lengths are 3.23 Å. The Mg–Ce bond length is 3.32 Å. The Mg–Fe bond length is 2.96 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Fe2 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve MgMg10Fe2 cuboctahedra, edges with six MgCe2Mg10 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve MgCe2Mg10 cuboctahedra, edges with six MgMg10Fe2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe12 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, and faces with twenty CeCe10Mg2 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.39 Å) Mg–Ce bond lengths. There are nine inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.38 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.38 Å. In the fourth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. In the fifth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. There are three shorter (3.37 Å) and two longer (3.38 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.38 Å. In the seventh Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the eighth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the ninth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4La2Mn3(IrO6)3 by Materials Project

Sr4La2Mn3(IrO6)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 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 three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.93 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.91 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four IrO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.84 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent IrO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 2.03 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Mn–O bond lengths are 2.03 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is three shorter (1.97 Å) and three longer (1.99 Å) Ir–O bond length. In the second Ir5+ site, Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Ir–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one La3+, one Mn+2.33+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one La3+, one Mn+2.33+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Mn+2.33+, and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgNi5 by Materials Project

MgNi5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ni atoms to form MgNi12 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with six equivalent MgNi12 cuboctahedra, edges with twelve NiMg2Ni10 cuboctahedra, and faces with twenty NiMg2Ni10 cuboctahedra. All Mg–Ni bond lengths are 2.55 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the second Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the third Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the fourth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are one shorter (2.51 Å) and three longer (2.55 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. The Ni–Ni bond length is 2.55 Å. In the sixth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. All Ni–Mg bond lengths are 2.55 Å. There are two shorter (2.51 Å) and six longer (2.55 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg3Ni9 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. Both Ni–Mg bond lengths are 2.55 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the eighth Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg3Ni9 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. The Ni–Ni bond length is 2.51 Å. In the ninth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. All Ni–Mg bond lengths are 2.55 Å. All Ni–Ni bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8ZrNb19O36 by Materials Project

Ba8ZrNb19O36 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.93–2.99 Å. Zr2+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. There are eight inequivalent Nb+2.84+ sites. In the first Nb+2.84+ site, Nb+2.84+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Nb–O bond lengths. In the second Nb+2.84+ site, Nb+2.84+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.12–2.14 Å. In the third Nb+2.84+ site, Nb+2.84+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.19 Å) Nb–O bond lengths. In the fourth Nb+2.84+ site, Nb+2.84+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.19 Å) Nb–O bond lengths. In the fifth Nb+2.84+ site, Nb+2.84+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.19 Å) Nb–O bond lengths. In the sixth Nb+2.84+ site, Nb+2.84+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one ZrO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and four longer (2.12 Å) Nb–O bond lengths. In the seventh Nb+2.84+ site, Nb+2.84+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two NbO5 square pyramids, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.12 Å) Nb–O bond lengths. In the eighth Nb+2.84+ site, Nb+2.84+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.12 Å) Nb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.84+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.84+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.84+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr2+, and one Nb+2.84+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+2.84+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.84+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.84+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.84+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.84+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(AlNi4)3 by Materials Project

Hf(Ni4Al)3 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiHf2Al2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent HfNi12 cuboctahedra, and faces with eight NiHf2Al2Ni8 cuboctahedra. There are four shorter (2.56 Å) and eight longer (2.62 Å) Hf–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to four equivalent Hf and eight Ni atoms. All Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with eight NiAl4Ni8 cuboctahedra, edges with four equivalent HfNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiHf2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with thirteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.56 Å. In the third 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 AlNi12 cuboctahedra, edges with sixteen equivalent NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to two equivalent Hf, eight Ni, and two equivalent Al atoms to form distorted NiHf2Al2Ni8 cuboctahedra that share corners with twelve NiHf2Al2Ni8 cuboctahedra, edges with four equivalent HfNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with two equivalent HfNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.51 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiHf2Al2Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to two equivalent Hf, eight Ni, and two equivalent Al atoms to form distorted NiHf2Al2Ni8 cuboctahedra that share corners with twelve NiHf2Al2Ni8 cuboctahedra, edges with four equivalent HfNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with two equivalent HfNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.56 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty NiHf2Al2Ni8 cuboctahedra, a faceface with one HfNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Mg by Materials Project

MgDy5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Dy atoms to form MgDy12 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with six equivalent MgDy12 cuboctahedra, edges with twelve DyDy10Mg2 cuboctahedra, and faces with twenty DyDy10Mg2 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.54 Å) Mg–Dy bond lengths. There are nine inequivalent Dy sites. In the first Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the second Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the third Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.54 Å. In the fourth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are one shorter (3.42 Å) and one longer (3.49 Å) Dy–Dy bond lengths. In the fifth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the sixth Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. All Dy–Mg bond lengths are 3.54 Å. There are one shorter (3.49 Å) and three longer (3.54 Å) Dy–Dy bond lengths. In the seventh Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. All Dy–Mg bond lengths are 3.54 Å. The Dy–Dy bond length is 3.42 Å. In the eighth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. Both Dy–Mg bond lengths are 3.44 Å. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the ninth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are two shorter (3.51 Å) and one longer (3.61 Å) Dy–Dy bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ti3FeO14 by Materials Project

Sr6Ti3FeO14 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) Sr–O bond lengths. In the sixth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.97 Å) and one longer (2.00 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr5Ti octahedra, edges with eight OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Ti octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighth O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Ti octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded to four equivalent Sr and two Ti atoms to form distorted OSr4Ti2 octahedra that share corners with twenty-two OSr5Ti octahedra, edges with four equivalent OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to four equivalent Sr, one Ti, and one Fe atom to form distorted OSr4TiFe octahedra that share corners with twenty-two OSr5Fe octahedra, edges with four equivalent OSr4TiFe octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CePr3Nb2(CuO5)4 by Materials Project

Sr4Pr3CeNb2(CuO5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.82–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–3.12 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.75–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.75–3.11 Å. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.61 Å) Pr–O bond lengths. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.63 Å) Ce–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.98 Å) and two longer (2.00 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.99 Å) and two longer (2.00 Å) Nb–O bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and one longer (2.17 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and one longer (2.16 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and one longer (2.16 Å) Cu–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Pr+3.33+, one Ce4+, and two equivalent Cu2+ atoms to form distorted OSr2CePrCu2 octahedra that share corners with two equivalent OSr2CePrCu2 octahedra, corners with six equivalent OCePr3 tetrahedra, edges with two equivalent OSr2CePrCu2 octahedra, an edgeedge with one OCePr3 tetrahedra, and faces with four equivalent OSr2CePrCu2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded to two Sr2+, two Pr+3.33+, and two Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with two equivalent OSr2Pr2Cu2 octahedra, corners with six equivalent OCePr3 tetrahedra, edges with two equivalent OSr2Pr2Cu2 octahedra, an edgeedge with one OCePr3 tetrahedra, and faces with four equivalent OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to four Sr2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded to three Pr+3.33+ and one Ce4+ atom to form OCePr3 tetrahedra that share corners with twelve OSr2CePrCu2 octahedra, corners with four equivalent OCePr3 tetrahedra, edges with two OSr2CePrCu2 octahedra, and edges with four equivalent OCePr3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNi3 by Materials Project

HfNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six equivalent NiHf4Ni8 cuboctahedra, corners with nine HfNi12 cuboctahedra, edges with twenty-one NiHf4Ni8 cuboctahedra, faces with seven HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are nine shorter (2.64 Å) and three longer (2.68 Å) Hf–Ni bond lengths. In the second Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six equivalent HfNi12 cuboctahedra, corners with twelve NiHf4Ni8 cuboctahedra, edges with eighteen NiHf4Ni8 cuboctahedra, faces with eight HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are a spread of Hf–Ni bond distances ranging from 2.63–2.68 Å. In the third Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with twelve HfNi12 cuboctahedra, edges with twenty-four NiHf4Ni8 cuboctahedra, faces with six equivalent HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. All Hf–Ni bond lengths are 2.64 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.57–2.65 Å. In the second Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. Both Ni–Hf bond lengths are 2.63 Å. There are a spread of Ni–Ni bond distances ranging from 2.57–2.65 Å. In the third Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with twelve NiHf4Ni8 cuboctahedra, edges with eight HfNi12 cuboctahedra, edges with sixteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fourteen NiHf4Ni8 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.80 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with twelve NiHf4Ni8 cuboctahedra, edges with eight HfNi12 cuboctahedra, edges with sixteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fourteen NiHf4Ni8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.80 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.80 Å. In the sixth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaTiCrO6 by Materials Project

BaLaTiCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma 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 five LaO12 cuboctahedra, corners with seven BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.83 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.88 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–O bond distances ranging from 1.97–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗