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DOE OSTI2020

Materials Data on Ba2Pr3(CoO3)5 by Materials Project

Ba2Pr3(CoO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with nine PrO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with three PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with nine PrO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with three PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with five PrO12 cuboctahedra, corners with seven BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.59–2.83 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six PrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.64–2.82 Å. In the third Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six PrO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.58–2.83 Å. In the fourth Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight PrO12 cuboctahedra, faces with two equivalent PrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.63–2.81 Å. There are five inequivalent Co+3.40+ sites. In the first Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the second Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.84–2.06 Å. In the third Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.90–2.05 Å. In the fourth Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.88–1.99 Å. In the fifth Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.86–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two Co+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two Co+3.40+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two equivalent Co+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr3+, and two Co+3.40+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr3+, and two Co+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Pr3+, and two Co+3.40+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Pr3+, and two Co+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Pr3+, and two Co+3.40+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Pr3+, and two Co+3.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Co+3.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co+3.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr3+, and two Co+3.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCoNi2 by Materials Project

TaCoNi2 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four Co and eight Ni atoms to form TaCo4Ni8 cuboctahedra that share corners with four equivalent NiTa4Co4Ni4 cuboctahedra, corners with six equivalent TaCo4Ni8 cuboctahedra, corners with eight CoTa4Co2Ni6 cuboctahedra, edges with four CoTa4Co2Ni6 cuboctahedra, edges with fourteen NiTa4Co4Ni4 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, faces with eight TaCo4Ni8 cuboctahedra, and faces with eight NiTa4Co4Ni4 cuboctahedra. All Ta–Co bond lengths are 2.59 Å. There are four shorter (2.61 Å) and four longer (2.62 Å) Ta–Ni bond lengths. In the second Ta site, Ta is bonded to four Co and eight Ni atoms to form TaCo4Ni8 cuboctahedra that share corners with six equivalent TaCo4Ni8 cuboctahedra, corners with twelve NiTa4Co2Ni6 cuboctahedra, edges with eight CoTa4Co2Ni6 cuboctahedra, edges with ten NiTa4Co4Ni4 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, faces with eight TaCo4Ni8 cuboctahedra, and faces with eight NiTa4Co4Ni4 cuboctahedra. All Ta–Co bond lengths are 2.61 Å. There are a spread of Ta–Ni bond distances ranging from 2.58–2.62 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four Ta, two equivalent Co, and six Ni atoms to form distorted CoTa4Co2Ni6 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with four equivalent NiTa4Co4Ni4 cuboctahedra, corners with ten CoTa4Co2Ni6 cuboctahedra, edges with two equivalent CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with ten NiTa4Co4Ni4 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, and faces with twelve NiTa4Co4Ni4 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.73 Å) Co–Co bond lengths. There are a spread of Co–Ni bond distances ranging from 2.50–2.68 Å. In the second Co site, Co is bonded to four Ta, two equivalent Co, and six Ni atoms to form distorted CoTa4Co2Ni6 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with four equivalent NiTa4Co4Ni4 cuboctahedra, corners with ten CoTa4Co2Ni6 cuboctahedra, edges with two equivalent CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with ten NiTa4Co4Ni4 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, and faces with twelve NiTa4Co4Ni4 cuboctahedra. There are a spread of Co–Ni bond distances ranging from 2.50–2.68 Å. In the third Co site, Co is bonded to four Ta, two equivalent Co, and six Ni atoms to form distorted CoTa4Co2Ni6 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with four equivalent NiTa4Co4Ni4 cuboctahedra, corners with ten CoTa4Co2Ni6 cuboctahedra, edges with two equivalent CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with ten NiTa4Co4Ni4 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, and faces with twelve NiTa4Co4Ni4 cuboctahedra. Both Co–Ta bond lengths are 2.61 Å. There are one shorter (2.51 Å) and one longer (2.73 Å) Co–Co bond lengths. There are a spread of Co–Ni bond distances ranging from 2.50–2.68 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta, four Co, and four Ni atoms to form NiTa4Co4Ni4 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with six equivalent NiTa4Co4Ni4 cuboctahedra, corners with eight CoTa4Co2Ni6 cuboctahedra, edges with four CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with eight NiTa4Co2Ni6 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, and faces with twelve NiTa4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to four Ta, two equivalent Co, and six Ni atoms to form distorted NiTa4Co2Ni6 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with fourteen NiTa4Co2Ni6 cuboctahedra, edges with four equivalent CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with eight NiTa4Co4Ni4 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with eight CoTa4Co2Ni6 cuboctahedra, and faces with eight NiTa4Co4Ni4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.72 Å. In the third Ni site, Ni is bonded to four Ta, two equivalent Co, and six Ni atoms to form distorted NiTa4Co2Ni6 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with fourteen NiTa4Co2Ni6 cuboctahedra, edges with four equivalent CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with eight NiTa4Co4Ni4 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with eight CoTa4Co2Ni6 cuboctahedra, and faces with eight NiTa4Co4Ni4 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.69 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four Ta, four Co, and four Ni atoms to form distorted NiTa4Co4Ni4 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with fourteen NiTa4Co2Ni6 cuboctahedra, edges with four NiTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with eight CoTa4Co2Ni6 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, and faces with twelve NiTa4Co4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg6Ga by Materials Project

LiMg6Ga is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ga atoms to form LiMg10Ga2 cuboctahedra that share corners with six equivalent LiMg10Ga2 cuboctahedra, corners with twelve MgLi2Mg8Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.07–3.15 Å. Both Li–Ga bond lengths are 3.09 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. Both Mg–Ga bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with sixteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with six equivalent GaLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ga2 cuboctahedra. There are six shorter (3.10 Å) and one longer (3.12 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgMg10Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Ga2 cuboctahedra, and faces with twelve MgLi2Mg8Ga2 cuboctahedra. The Mg–Mg bond length is 3.10 Å. Both Mg–Ga bond lengths are 3.11 Å. In the sixth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. Both Mg–Ga bond lengths are 3.09 Å. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. Both Mg–Li bond lengths are 3.10 Å. There are a spread of Mg–Mg bond distances ranging from 3.09–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. Ga is bonded to two equivalent Li and ten Mg atoms to form GaLi2Mg10 cuboctahedra that share corners with six equivalent GaLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Ga2 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with fourteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4TiFe33N4 by Materials Project

Sm4TiFe33N4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to eight Fe and two N atoms. There are a spread of Sm–Fe bond distances ranging from 3.09–3.38 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Sm–N bond lengths. In the second Sm site, Sm is bonded in a bent 120 degrees geometry to nine Fe and two N atoms. There are a spread of Sm–Fe bond distances ranging from 3.08–3.38 Å. Both Sm–N bond lengths are 2.50 Å. In the third Sm site, Sm is bonded in a bent 120 degrees geometry to nine Fe and two N atoms. There are a spread of Sm–Fe bond distances ranging from 3.09–3.38 Å. Both Sm–N bond lengths are 2.50 Å. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Ti, eight Fe, and two N atoms. The Sm–Ti bond length is 3.19 Å. There are a spread of Sm–Fe bond distances ranging from 3.10–3.41 Å. Both Sm–N bond lengths are 2.51 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.78 Å. There are thirty-three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–N bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.59 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. The Fe–N bond length is 1.88 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. The Fe–N bond length is 1.90 Å. In the fifth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with seven FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, edges with two NSm2Fe4 octahedra, and faces with nine FeSm2TiFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.78 Å. In the sixth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with seven FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two NSm2Fe4 octahedra, and faces with eight FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.78 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.57 Å. The Fe–N bond length is 1.90 Å. In the eighth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–N bond length is 1.88 Å. In the ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two NSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.81 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–N bond length is 1.89 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–N bond length is 1.88 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.56 Å. The Fe–N bond length is 1.93 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–N bond length is 1.92 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.66 Å. The Fe–N bond length is 1.93 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.56 Å. The Fe–N bond length is 1.92 Å. In the seventeenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2TiFe9 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the eighteenth Fe site, Fe is bonded to three Sm, one Ti, and eight Fe atoms to form FeSm3TiFe8 cuboctahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with six FeSm2TiFe9 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–N bond length is 1.92 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–N bond length is 1.92 Å. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2TiFe9 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with seven FeSm2TiFe9 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with seven FeSm2Fe10 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the twenty-fifth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with seven FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with four FeSm2TiFe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.64 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, faces with seven FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. The Fe–Fe bond length is 2.65 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with seven FeSm2TiFe9 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with seven FeSm2TiFe9 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. The Fe–Fe bond length is 2.63 Å. In the twenty-eighth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with three FeSm2TiFe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. Both Fe–Fe bond lengths are 2.65 Å. In the twenty-ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with thirteen FeSm2TiFe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10 cuboctahedra, and faces with four NSm2Fe4 octahedra. There are one shorter (2.68 Å) and one longer (2.69 Å) Fe–Fe bond lengths. In the thirtieth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with thirteen FeSm2TiFe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with eight FeSm2TiFe9 cuboctahedra, and faces with four NSm2Fe4 octahedra. The Fe–Fe bond length is 2.66 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Ti and six Fe atoms. In the thirty-second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. In the thirty-third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are four inequivalent N sites. In the first N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with nine FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the second N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with nine FeSm2TiFe9 cuboctahedra, corners with two NSm2Fe4 octahedra, an edgeedge with one FeSm2TiFe9 cuboctahedra, and faces with six FeSm2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the third N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with two FeSm2TiFe9 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, an edgeedge with one FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9(WO3)13 by Materials Project

Na9(WO3)13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.80 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with seven NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are ten shorter (2.78 Å) and two longer (2.79 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.81 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.82 Å. There are seven inequivalent W+5.31+ sites. In the first W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.85–2.00 Å. In the second W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.89–1.97 Å. In the third W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 2.01–2.07 Å. In the fourth W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.02 Å) and two longer (2.06 Å) W–O bond lengths. In the fifth W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.91–2.04 Å. In the sixth W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the seventh W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.31+ atoms. In the second O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with twelve ONa3W2 square pyramids, edges with four ONa3W2 square pyramids, and faces with four ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 61°. In the third O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with twelve ONa3W2 square pyramids, edges with four ONa3W2 square pyramids, and faces with four ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 61°. In the fifth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the sixth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.31+ atoms. In the eighth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with fifteen ONa3W2 square pyramids, edges with five ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 60°. In the ninth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share corners with seventeen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four ONa3W2 square pyramids, and faces with four ONa3W2 square pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.31+ atoms. In the eleventh O2- site, O2- is bonded to three equivalent Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the twelfth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with seventeen ONa3W2 square pyramids, edges with five ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 60°. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.31+ atoms. In the fourteenth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.31+ atoms to form distorted ONa4W2 octahedra that share corners with two equivalent ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with four equivalent ONa3W2 square pyramids, and faces with eight ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2Ni9 by Materials Project

ZrTi2Ni9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with six equivalent ZrNi12 cuboctahedra, corners with twelve NiZrTi3Ni8 cuboctahedra, edges with eighteen NiZr2Ti2Ni8 cuboctahedra, faces with eight equivalent TiNi12 cuboctahedra, and faces with twelve NiZr2Ti2Ni8 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.64 Å) Zr–Ni bond lengths. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six NiZr2Ti2Ni8 cuboctahedra, corners with nine equivalent TiNi12 cuboctahedra, edges with twenty-one NiZr2Ti2Ni8 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with twelve NiZr2Ti2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.63 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the second Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZr2Ti2Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the fourth Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the fifth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å. In the sixth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å. In the seventh Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the eighth Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the ninth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Au10 by Materials Project

Au10In3 is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are ten inequivalent Au+0.70- sites. In the first Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.06 Å. There are three shorter (2.98 Å) and one longer (3.10 Å) Au–In bond lengths. In the second Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.97–3.06 Å. There are a spread of Au–In bond distances ranging from 2.98–3.10 Å. In the third Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are one shorter (3.02 Å) and one longer (3.06 Å) Au–Au bond lengths. There are three shorter (2.98 Å) and one longer (3.10 Å) Au–In bond lengths. In the fourth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.05 Å. There are a spread of Au–In bond distances ranging from 2.97–3.03 Å. In the fifth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.05 Å. There are a spread of Au–In bond distances ranging from 2.97–3.02 Å. In the sixth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.04 Å. There are a spread of Au–In bond distances ranging from 2.97–3.03 Å. In the seventh Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.01 Å) Au–Au bond lengths. There are two shorter (2.96 Å) and one longer (3.05 Å) Au–In bond lengths. In the eighth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. There are two shorter (2.96 Å) and one longer (3.01 Å) Au–Au bond lengths. There are two shorter (2.96 Å) and one longer (3.04 Å) Au–In bond lengths. In the ninth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. Both Au–Au bond lengths are 2.96 Å. There are two shorter (2.96 Å) and one longer (3.05 Å) Au–In bond lengths. In the tenth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with six InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with six InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with seventeen AuIn4Au6 cuboctahedra. All Au–In bond lengths are 3.00 Å. There are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. In the second In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. In the third In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Pd by Materials Project

Cu3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.64 Å) Pd–Cu bond lengths. In the second Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.64 Å) Pd–Cu bond lengths. In the third Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.64 Å) Pd–Cu bond lengths. In the fourth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.64 Å) Pd–Cu bond lengths. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.64 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the fourth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the fifth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.64 Å. In the sixth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.62 Å) and four longer (2.64 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to four equivalent Pd and eight equivalent Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight equivalent PdCu12 cuboctahedra, edges with sixteen equivalent CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. In the eighth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight equivalent PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.64 Å. In the ninth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight equivalent PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La7Mn2(Co4O15)2 by Materials Project

Ba3La7Mn2(Co4O15)2 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with nine LaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.60–2.81 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.80 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, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.75 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. There are four inequivalent Co+2.38+ sites. In the first Co+2.38+ site, Co+2.38+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Co–O bond distances ranging from 1.90–2.03 Å. In the second Co+2.38+ site, Co+2.38+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.96–2.00 Å. In the third Co+2.38+ site, Co+2.38+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the fourth Co+2.38+ site, Co+2.38+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–1.96 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Mn7+, and one Co+2.38+ atom. In the second O2- site, O2- is bonded to four Ba2+, one Mn7+, and one Co+2.38+ atom to form a mixture of distorted edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+2.38+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+2.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+2.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Mn7+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+2.38+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Mn7+, and one Co+2.38+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Co+2.38+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+2.38+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Co+2.38+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two equivalent Mn7+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Co+2.38+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, and two equivalent Co+2.38+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Co+2.38+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Co+2.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La7Mn(Co3O10)3 by Materials Project

Ba3La7Mn(Co3O10)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with three LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.94 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with three LaO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.86 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with nine LaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.87 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.80 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, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.78 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.96 Å) and two longer (1.98 Å) Mn–O bond length. There are five inequivalent Co+2.89+ sites. In the first Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, faces with three LaO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is three shorter (1.97 Å) and three longer (2.02 Å) Co–O bond length. In the second Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the third Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Co–O bond distances ranging from 1.89–2.06 Å. In the fourth Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is four shorter (1.92 Å) and two longer (1.96 Å) Co–O bond length. In the fifth Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.85–1.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Mn7+, and one Co+2.89+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Co+2.89+ atoms to form distorted corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, one Mn7+, and one Co+2.89+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, and two Co+2.89+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+2.89+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+2.89+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Co+2.89+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+2.89+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two Co+2.89+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+2.89+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Co+2.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaMoWO6 by Materials Project

KNaWMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four WO6 octahedra, and faces with four MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.90 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.88 Å. There are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.94–2.04 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.08 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.10 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.88–2.06 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.01–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two W4+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK2Na2MoW octahedra, edges with four equivalent OK4MoW octahedra, and faces with four equivalent OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W4+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+, one W4+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with sixteen OK4MoW octahedra, edges with four OK4W2 octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 5–61°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one W4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with twelve OK4W2 octahedra, edges with four equivalent OK4MoW octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W4+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with fourteen OK4MoW octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W4+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4W2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with four OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Ti5Mn3O24 by Materials Project

BaSr7Ti5Mn3O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. There are five 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 SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.82 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, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the fifth 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, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. There are four 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 TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 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, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third 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, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.98 Å) Ti–O bond length. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are fourteen 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+, one Ti4+, and one Mn4+ atom. 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 four Sr2+, one Ti4+, and one Mn4+ atom. 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 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 one Ba2+, three Sr2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaTi2Mn2O12 by Materials Project

Sr3CaTi2Mn2O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 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 four TiO6 octahedra, and faces with four MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 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 four TiO6 octahedra, and faces with four MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.80 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 four TiO6 octahedra, and faces with four MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 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 four TiO6 octahedra, and faces with four MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.79 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 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. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent 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 1.93–1.97 Å. 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 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 1.94–1.96 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 0–1°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 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 Mn–O bond distances ranging from 1.92–1.94 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.93 Å) and one 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 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+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. 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 Sr2+, two equivalent Ca2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCo6(AgO12)2 by Materials Project

SmLa7Co6(AgO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.68–2.81 Å. 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 two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.81 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 two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.84 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 two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.81 Å. 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 two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.82 Å. There are five inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 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 Co–O bond distances ranging from 1.96–2.01 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent AgO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 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 Co–O bond distances ranging from 1.97–2.02 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent AgO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.05 Å) and two longer (2.07 Å) Ag–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.67+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.67+, and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.67+, and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.67+, and one Ag1+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, three La3+, one Co+3.67+, and one Ag1+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.67+, and one Ag1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmTi3V5O24 by Materials Project

SmLa7Ti3V5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.71–2.83 Å. 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 three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 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 three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.85 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 three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.83 Å. 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 three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.82 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 VO6 octahedra, corners with four equivalent TiO6 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 Ti–O bond distances ranging from 1.92–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 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 Ti–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent VO6 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 four shorter (2.01 Å) and two longer (2.03 Å) V–O bond lengths. In the second V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. In the third V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.01 Å) and four longer (2.02 Å) V–O bond lengths. In the fourth V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.94–1.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Mo(WO4)3 by Materials Project

K2Na2Mo(WO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six WO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.86 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.81–2.84 Å. There are three inequivalent W+4.67+ sites. In the first W+4.67+ site, W+4.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the second W+4.67+ site, W+4.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–2.02 Å. In the third W+4.67+ site, W+4.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–2.08 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.00–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W+4.67+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W+4.67+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W+4.67+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.67+ atoms to form a mixture of distorted edge, corner, and face-sharing OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.67+, and one Mo6+ atom to form a mixture of distorted edge, corner, and face-sharing OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O2- site, O2- is bonded to four equivalent K1+ and two W+4.67+ atoms to form distorted OK4W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eighth O2- site, O2- is bonded to four equivalent Na1+ and two W+4.67+ atoms to form distorted ONa4W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four ONa4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the ninth O2- site, O2- is bonded to four equivalent K1+, one W+4.67+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O2- site, O2- is bonded to four equivalent Na1+, one W+4.67+, and one Mo6+ atom to form distorted ONa4MoW octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four ONa4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCo5(CuO8)3 by Materials Project

SmLa7Co5(CuO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.68–2.70 Å. 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.73 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.75 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.73 Å. 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.73 Å. There are four inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 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 (1.90 Å) and four longer (1.92 Å) Co–O bond length. In the second Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 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 Co–O bond distances ranging from 1.88–1.93 Å. In the third Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Co–O bond lengths are 1.91 Å. In the fourth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 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 Co–O bond distances ranging from 1.87–1.94 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 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 Cu–O bond distances ranging from 1.93–1.95 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 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 Cu–O bond distances ranging from 1.91–1.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.60+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.60+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.60+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.60+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.60+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.60+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.60+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.60+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.60+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaTi3Mn5O24 by Materials Project

Sr7CaTi3Mn5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five 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 SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 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 CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the fifth 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, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.77 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 TiO6 octahedra, corners with four MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 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, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are four 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, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. 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, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are fourteen 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 Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. 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+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗