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DOE OSTI2020

Materials Data on Ba4LaTi4CrO15 by Materials Project

Ba4LaTi4CrO15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five 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 LaO12 cuboctahedra, corners with eight 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 2.79–2.91 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 2.84–2.92 Å. In the third 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 2.84–2.92 Å. In the fourth 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 2.84–2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight 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 2.79–2.91 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.85 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 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 0–6°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second 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 four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 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 are two shorter (2.01 Å) and four longer (2.03 Å) Cr–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent La3+, and two equivalent Cr3+ atoms. The O–Ba bond length is 2.79 Å. Both O–La bond lengths are 2.85 Å. Both O–Cr bond lengths are 2.01 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. Both O–Ti bond lengths are 2.01 Å. In the fourth 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 fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Mg by Materials Project

MgEr5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Er atoms to form MgEr12 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with six equivalent MgEr12 cuboctahedra, edges with twelve ErEr10Mg2 cuboctahedra, and faces with twenty ErEr10Mg2 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.51 Å) Mg–Er bond lengths. There are eleven inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the second Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are two shorter (3.40 Å) and two longer (3.45 Å) Er–Er bond lengths. In the third Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are two shorter (3.45 Å) and three longer (3.51 Å) Er–Er bond lengths. In the fourth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Er bond lengths are 3.40 Å. In the fifth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the sixth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the seventh Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Mg bond lengths are 3.41 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the eighth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.51 Å. In the ninth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. There are two shorter (3.40 Å) and one longer (3.45 Å) Er–Er bond lengths. In the tenth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Mg bond lengths are 3.41 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the eleventh Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. All Er–Er bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12SrCa3(Ru2O9)4 by Materials Project

Ba12SrCa3(Ru2O9)4 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.95–3.31 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.92–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.95–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one SrO6 octahedra, a faceface with one CaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.02 Å. In the sixth 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 CaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.02 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Sr–O bond lengths are 2.37 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Ca–O bond lengths are 2.28 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.27 Å) and three longer (2.28 Å) Ca–O bond lengths. There are four inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There is three shorter (1.89 Å) and three longer (2.10 Å) Ru–O bond length. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. In the fourth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Y3(CoO6)4 by Materials Project

Ca9Y3(CoO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.63 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.61 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.58 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.54 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.57 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.82–1.95 Å. In the second Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the third Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.83–1.94 Å. In the fourth Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.84–1.92 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with four OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the second O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with four OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the fourth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Y, and one Co atom. In the sixth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the seventh O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the eighth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the ninth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with three OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the tenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the eleventh O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the twelfth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with twelve OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the thirteenth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the fourteenth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the fifteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with two OCa2Y2Co square pyramids. In the sixteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the seventeenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with thirteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eighteenth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with four OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the nineteenth O site, O is bonded to two Ca, two Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa2Y2Co square pyramids. In the twentieth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the twenty-first O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the twenty-second O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with twelve OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the twenty-third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa2Y2Co square pyramids, and faces with two OCa3YCo square pyramids. In the twenty-fourth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Sm2Se3)4 by Materials Project

Ca(Sm2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.20 Å. There are eight inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the third Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the fourth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the fifth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. In the sixth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.97–3.18 Å. In the seventh Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.16 Å. In the eighth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeCaSm5 octahedra, edges with six SeSm6 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Sr(La2Se3)4 by Materials Project

Sr(La2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr2+ is bonded to eight Se2- atoms to form distorted SrSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Sr–Se bond distances ranging from 3.11–3.29 Å. There are eight inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent SrSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.07–3.25 Å. In the second La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two equivalent SrSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one SrSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.26 Å. In the third La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one SrSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one SrSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one SrSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.07–3.25 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one SrSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one SrSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.07–3.25 Å. In the fifth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two equivalent SrSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.08–3.26 Å. In the sixth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one SrSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one SrSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.25 Å. In the seventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one SrSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one SrSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one SrSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.25 Å. In the eighth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two equivalent SrSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one SrSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.25 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Sr2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSrLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se2- site, Se2- is bonded to one Sr2+ and five La+2.75+ atoms to form distorted SeSrLa5 octahedra that share corners with fifteen SeSrLa5 octahedra, edges with six SeSrLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Sr2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSrLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the fourth Se2- site, Se2- is bonded to one Sr2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSrLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth Se2- site, Se2- is bonded to six La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the sixth Se2- site, Se2- is bonded to six La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the seventh Se2- site, Se2- is bonded to one Sr2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSrLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the eighth Se2- site, Se2- is bonded to one Sr2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSrLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to six La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the tenth Se2- site, Se2- is bonded to one Sr2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSrLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the eleventh Se2- site, Se2- is bonded to six La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se2- site, Se2- is bonded to one Sr2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSrLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Pr2Se3)4 by Materials Project

Ca(Pr2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.24 Å. There are eight inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.23 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.23 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the seventh Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the eighth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.21 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Pr atoms to form distorted SeCaPr5 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the third Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the eleventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Nd2Se3)4 by Materials Project

Ca(Nd2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.00–3.23 Å. There are eight inequivalent Nd+2.75+ sites. In the first Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.20 Å. In the second Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.22 Å. In the third Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.20 Å. In the fourth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.20 Å. In the fifth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.21 Å. In the sixth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.20 Å. In the seventh Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.21 Å. In the eighth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.22 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeCaNd5 octahedra, edges with six SeNd6 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the twelfth Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Ce2Se3)4 by Materials Project

Ca(Ce2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.19 Å. There are eight inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. In the second Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the third Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the fourth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.16 Å. In the fifth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the sixth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the seventh Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six CeSe8 hexagonal bipyramids. There are four shorter (3.01 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the eighth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Ce atoms to form distorted SeCaCe5 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the sixth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Ce atoms to form distorted SeCe6 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on Rb28(Mg3In17)3 by Materials Project

Rb28(Mg3In17)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fourteen inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. The Rb–Rb bond length is 4.55 Å. There are a spread of Rb–In bond distances ranging from 3.74–4.30 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. The Rb–Rb bond length is 4.55 Å. There are a spread of Rb–In bond distances ranging from 3.73–4.25 Å. In the third Rb site, Rb is bonded in a 11-coordinate geometry to two Mg and nine In atoms. There are one shorter (3.95 Å) and one longer (4.03 Å) Rb–Mg bond lengths. There are a spread of Rb–In bond distances ranging from 3.81–4.07 Å. In the fourth Rb site, Rb is bonded in a 11-coordinate geometry to two Mg and nine In atoms. There are one shorter (3.96 Å) and one longer (3.99 Å) Rb–Mg bond lengths. There are a spread of Rb–In bond distances ranging from 3.75–4.07 Å. In the fifth Rb site, Rb is bonded in a 11-coordinate geometry to two Mg and nine In atoms. There are one shorter (3.94 Å) and one longer (3.95 Å) Rb–Mg bond lengths. There are a spread of Rb–In bond distances ranging from 3.79–4.10 Å. In the sixth Rb site, Rb is bonded in a 11-coordinate geometry to one Mg and ten In atoms. The Rb–Mg bond length is 3.93 Å. There are a spread of Rb–In bond distances ranging from 3.83–4.08 Å. In the seventh Rb site, Rb is bonded in a 9-coordinate geometry to six Rb and nine In atoms. There are a spread of Rb–Rb bond distances ranging from 4.51–4.57 Å. There are a spread of Rb–In bond distances ranging from 4.04–4.30 Å. In the eighth Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. There are a spread of Rb–In bond distances ranging from 3.74–4.30 Å. In the ninth Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. There are a spread of Rb–In bond distances ranging from 3.77–4.27 Å. In the tenth Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. There are a spread of Rb–In bond distances ranging from 3.76–4.28 Å. In the eleventh Rb site, Rb is bonded in a 11-coordinate geometry to two Mg and nine In atoms. There are one shorter (3.94 Å) and one longer (4.03 Å) Rb–Mg bond lengths. There are a spread of Rb–In bond distances ranging from 3.83–4.07 Å. In the twelfth Rb site, Rb is bonded in a 11-coordinate geometry to one Mg and ten In atoms. The Rb–Mg bond length is 3.92 Å. There are a spread of Rb–In bond distances ranging from 3.83–4.07 Å. In the thirteenth Rb site, Rb is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Rb–In bond distances ranging from 4.04–4.28 Å. In the fourteenth Rb site, Rb is bonded in a 1-coordinate geometry to one Rb and eight In atoms. There are a spread of Rb–In bond distances ranging from 3.74–4.28 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, two Mg, and eight In atoms to form distorted MgRb2Mg2In8 cuboctahedra that share corners with two equivalent MgRb2MgIn9 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with two MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are one shorter (3.17 Å) and one longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–In bond distances ranging from 3.09–3.39 Å. In the second Mg site, Mg is bonded to two equivalent Rb, two Mg, and eight In atoms to form distorted MgRb2Mg2In8 cuboctahedra that share corners with two equivalent MgRb2MgIn9 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with three MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are one shorter (3.19 Å) and one longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–In bond distances ranging from 3.12–3.37 Å. In the third Mg site, Mg is bonded to two equivalent Rb, one Mg, and nine In atoms to form distorted MgRb2MgIn9 cuboctahedra that share corners with four InRb6Mg2In4 cuboctahedra, faces with three MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.07–3.39 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb, one Mg, and nine In atoms to form distorted MgRb2MgIn9 cuboctahedra that share corners with two equivalent MgRb2Mg2In8 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with four MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.06–3.37 Å. In the fifth Mg site, Mg is bonded to two equivalent Rb, one Mg, and nine In atoms to form distorted MgRb2MgIn9 cuboctahedra that share corners with two equivalent MgRb2Mg2In8 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with four MgRb2Mg2In8 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. The Mg–Mg bond length is 3.19 Å. There are a spread of Mg–In bond distances ranging from 3.05–3.36 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, two Mg, and eight In atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–In bond distances ranging from 3.10–3.38 Å. In the seventh Mg site, Mg is bonded to two equivalent Rb, one Mg, and nine In atoms to form distorted MgRb2MgIn9 cuboctahedra that share corners with two equivalent MgRb2Mg2In8 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with three MgRb2Mg2In8 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.09–3.40 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to four Rb and six In atoms. There are a spread of Mg–In bond distances ranging from 3.04–3.11 Å. In the ninth Mg site, Mg is bonded to two equivalent Rb, two Mg, and eight In atoms to form distorted MgRb2Mg2In8 cuboctahedra that share corners with two equivalent MgRb2MgIn9 cuboctahedra, corners with four InRb6Mg2In4 cuboctahedra, faces with three MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.12–3.36 Å. There are thirty inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to four Rb, three Mg, and four In atoms. There are a spread of In–In bond distances ranging from 3.29–3.38 Å. In the second In site, In is bonded in a 11-coordinate geometry to four Rb, three Mg, and four In atoms. There are a spread of In–In bond distances ranging from 3.06–3.32 Å. In the third In site, In is bonded in a 1-coordinate geometry to six Rb and four In atoms. There are a spread of In–In bond distances ranging from 3.04–3.18 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and six In atoms. There are two shorter (3.21 Å) and two longer (3.37 Å) In–In bond lengths. In the fifth In site, In is bonded to six Rb, two Mg, and four In atoms to form distorted InRb6Mg2In4 cuboctahedra that share corners with two MgRb2MgIn9 cuboctahedra, edges with three equivalent InRb6In6 cuboctahedra, faces with four MgRb2Mg2In8 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are one shorter (3.23 Å) and one longer (3.33 Å) In–In bond lengths. In the sixth In site, In is bonded to six Rb, two Mg, and four In atoms to form distorted InRb6Mg2In4 cuboctahedra that share a cornercorner with one MgRb2MgIn9 cuboctahedra, edges with three equivalent InRb6In6 cuboctahedra, faces with three MgRb2Mg2In8 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are two shorter (3.29 Å) and one longer (3.36 Å) In–In bond lengths. In the seventh In site, In is bonded to six Rb and six In atoms to form InRb6In6 cuboctahedra that share corners with four MgRb2Mg2In8 cuboctahedra, edges with six InRb6Mg2In4 cuboctahedra, and a faceface with one InRb6In6 cuboctahedra. There are a spread of In–In bond distances ranging from 3.05–3.33 Å. In the eighth In site, In is bonded to six Rb and six In atoms to form InRb6In6 cuboctahedra that share corners with three MgRb2Mg2In8 cuboctahedra, edges with six InRb6Mg2In4 cuboctahedra, and a faceface with one InRb6In6 cuboctahedra. There are a spread of In–In bond distances ranging from 3.05–3.33 Å. In the ninth In site, In is bonded in a 10-coordinate geometry to four Rb, three Mg, and three In atoms. There are one shorter (3.06 Å) and two longer (3.08 Å) In–In bond lengths. In the tenth In site, In is bonded in a 2-coordinate geometry to four Rb, two Mg, and four In atoms. There are a spread of In–In bond distances ranging from 3.03–3.17 Å. In the eleventh In site, In is bonded in a 10-coordinate geometry to four Rb and six In atoms. There are one shorter (3.03 Å) and two longer (3.04 Å) In–In bond lengths. In the twelfth In site, In is bonded in a 12-coordinate geometry to two equivalent Rb, three Mg, and seven In atoms. There are a spread of In–In bond distances ranging from 3.16–3.41 Å. In the thirteenth In site, In is bonded in a 11-coordinate geometry to four Rb, three Mg, and four In atoms. There are one shorter (3.21 Å) and one longer (3.30 Å) In–In bond lengths. In the fourteenth In site, In is bonded in a 11-coordinate geometry to four Rb, three Mg, and four In atoms. The In–In bond length is 3.23 Å. In the fifteenth In site, In is bonded in a 1-coordinate geometry to six Rb and four In atoms. There are one shorter (3.04 Å) and one longer (3.18 Å) In–In bond lengths. In the sixteenth In site, In is bonded in a 1-coordinate geometry to six Rb and four In atoms. The In–In bond length is 3.04 Å. In the seventeenth In site, In is bonded in a 10-coordinate geometry to six Rb and four In atoms. There are two shorter (3.04 Å) and one longer (3.17 Å) In–In bond lengths. In the eighteenth In site, In is bonded in a 10-coordinate geometry to six Rb and four In atoms. Both In–In bond lengths are 3.04 Å. In the nineteenth In site, In is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and six In atoms. Both In–In bond lengths are 3.36 Å. In the twentieth In site, In is bonded to six Rb, two Mg, and four In atoms to form distorted InRb6Mg2In4 cuboctahedra that share corners with two MgRb2Mg2In8 cuboctahedra, edges with three equivalent InRb6In6 cuboctahedra, faces with four MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. The In–In bond length is 3.24 Å. In the twenty-first In site, In is bonded to six Rb, two Mg, and four In atoms to form distorted InRb6Mg2In4 cuboctahedra that share corners with two MgRb2Mg2In8 cuboctahedra, edges with three equivalent InRb6In6 cuboctahedra, faces with three MgRb2MgIn9 cuboctahedra, and faces with four InRb6Mg2In4 cuboctahedra. There are one shorter (3.29 Å) and one longer (3.36 Å) In–In bond lengths. In the twenty-second In site, In is bonded in a 2-coordinate geometry to four Rb, two Mg, and four In atoms. The In–In bond length is 3.09 Å. In the twenty-third In site, In is bonded in a 11-coordinate geometry to four Rb, three Mg, and four In atoms. The In–In bond length is 3.07 Å. In the twenty-fourth In site, In is bonded in a 11-coordinate geometry to four Rb, two Mg, and five In atoms. There are one shorter (3.09 Å) and one longer (3.44 Å) In–In bond lengths. In the twenty-fifth In site, In is bonded in a 10-coordinate geometry to four Rb and six In atoms. In the twenty-sixth In site, In is bonded in a 12-coordinate geometry to two equivalent Rb, three Mg, and seven In atoms. The In–In bond length is 3.15 Å. In the twenty-seventh In site, In is bonded in a 10-coordinate geometry to four Rb and six In atoms. The In–In bond length is 3.03 Å. In the twenty-eighth In site, In is bonded in a 10-coordinate geometry to four Rb, three Mg, and three In atoms. In the twenty-ninth In site, In is bonded in a distorted q6 geometry to four Rb and six In atoms. In the thirtieth In site, In is bonded in a 1-coordinate geometry to six Rb and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8(TiS3)7 by Materials Project

Sr8(TiS3)7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.62 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.54 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.52 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.95–3.63 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.54 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.49 Å. There are twenty-one inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.53 Å) Ti–S bond lengths. In the second Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.36 Å) and three longer (2.54 Å) Ti–S bond lengths. In the third Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.50 Å) Ti–S bond lengths. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.57 Å) Ti–S bond lengths. In the fifth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.48 Å) Ti–S bond lengths. In the sixth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.50 Å) Ti–S bond lengths. In the seventh Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.49 Å) Ti–S bond lengths. In the eighth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.51 Å) Ti–S bond lengths. In the ninth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Ti–S bond lengths. In the tenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.48 Å) Ti–S bond lengths. In the eleventh Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.51 Å) Ti–S bond lengths. In the twelfth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Ti–S bond lengths. In the thirteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.53 Å) Ti–S bond lengths. In the fourteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.52 Å) Ti–S bond lengths. In the fifteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.40 Å) and three longer (2.50 Å) Ti–S bond lengths. In the sixteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.54 Å) Ti–S bond lengths. In the seventeenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.48 Å) Ti–S bond lengths. In the eighteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.54 Å) Ti–S bond lengths. In the nineteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.51 Å) Ti–S bond lengths. In the twentieth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.36 Å) and three longer (2.53 Å) Ti–S bond lengths. In the twenty-first Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.56 Å) Ti–S bond lengths. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the nineteenth S2- site, S2- is bonded to four Sr2+ and two Ti+3.71+ atoms to form distorted face-sharing SSr4Ti2 octahedra. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr2LaTi4O12 by Materials Project

NaSr2LaTi4O12 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. 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 four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.61–2.95 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.61–2.95 Å. 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 NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.92 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.01 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–3.01 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–3.00 Å. There are three 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, faces with four NaO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There is two shorter (1.96 Å) and four longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, two La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, two La3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the tenth 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 Ba13Nb14O42 by Materials Project

Ba13Nb14O42 is (Cubic) Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven 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 five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.97 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.97 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are two shorter (2.89 Å) and ten longer (2.93 Å) Ba–O bond lengths. There are eight inequivalent Nb+4.14+ sites. In the first Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the second Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.07 Å) and one longer (2.08 Å) Nb–O bond lengths. In the third Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the fourth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–O bond lengths are 2.07 Å. In the fifth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the sixth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the seventh Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–O bond lengths are 2.07 Å. In the eighth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–O bond lengths are 2.07 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.14+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo3 by Materials Project

Co3Ta is beta Cu3Ti-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six equivalent TaCo12 cuboctahedra, corners with twelve CoTa4Co8 cuboctahedra, edges with eighteen CoTa4Co8 cuboctahedra, faces with eight equivalent TaCo12 cuboctahedra, and faces with twelve CoTa4Co8 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.60 Å) Ta–Co bond lengths. In the second Ta site, Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six CoTa4Co8 cuboctahedra, corners with nine equivalent TaCo12 cuboctahedra, edges with twenty-one CoTa4Co8 cuboctahedra, faces with seven TaCo12 cuboctahedra, and faces with twelve CoTa4Co8 cuboctahedra. There are a spread of Ta–Co bond distances ranging from 2.57–2.62 Å. There are nine inequivalent Co sites. In the first Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.58 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Co–Ta bond lengths. There are four shorter (2.52 Å) and two longer (2.58 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.73 Å. In the fourth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.55 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. The Co–Ta bond length is 2.60 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.73 Å. In the sixth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. In the seventh Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are two shorter (2.52 Å) and four longer (2.58 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. There are one shorter (2.57 Å) and two longer (2.58 Å) Co–Ta bond lengths. There are a spread of Co–Co bond distances ranging from 2.44–2.73 Å. In the ninth Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Co–Ta bond lengths. There are one shorter (2.52 Å) and four longer (2.58 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Ti7MnO24 by Materials Project

Ba2Sr6Ti7MnO24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 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 equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.85 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 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 six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.83 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (1.97 Å) and one longer (2.05 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Ti4+, and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrCo(CuO4)3 by Materials Project

Ba3SrCo(CuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O 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, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.88 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.91 Å. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.80 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.98–2.07 Å. There are seven inequivalent O sites. In the first O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with ten OBa3SrCu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with two equivalent OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the third O site, O is bonded in a distorted linear geometry to three Ba, one Sr, and two equivalent Co atoms. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa3SrCu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the fifth O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom. In the sixth O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with sixteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the seventh O site, O is bonded to four Ba, one Co, and one Cu atom to form distorted OBa4CoCu octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with five OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmMn4(FeO6)4 by Materials Project

SmLa7Mn4(FeO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm 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 six LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.79 Å) Sm–O bond lengths. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.80 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 SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.81 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 six LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.81 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.80 Å) La–O bond lengths. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.80 Å) La–O bond lengths. Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.96 Å) and four longer (1.98 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Fe+2.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn+3.25+, and one Fe+2.75+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn+3.25+, and one Fe+2.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaTiMn3O12 by Materials Project

Sr3CaTiMn3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.78 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 CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗