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DOE OSTI2020

Materials Data on Zr3(MnNi2)2 by Materials Project

Zr3(MnNi2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, four Mn, and eight Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.04–3.07 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Zr–Mn bond lengths. There are a spread of Zr–Ni bond distances ranging from 2.88–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ni atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.91–2.94 Å. There are a spread of Zr–Ni bond distances ranging from 2.90–2.96 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, three equivalent Mn, and nine Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.04–3.09 Å. All Zr–Mn bond lengths are 2.92 Å. There are a spread of Zr–Ni bond distances ranging from 2.88–2.96 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with six MnZr6Mn2Ni4 cuboctahedra, corners with twelve NiZr6Mn2Ni4 cuboctahedra, edges with six MnZr6Mn2Ni4 cuboctahedra, faces with four equivalent MnZr6Mn2Ni4 cuboctahedra, and faces with fourteen NiZr6Mn2Ni4 cuboctahedra. Both Mn–Mn bond lengths are 2.47 Å. All Mn–Ni bond lengths are 2.49 Å. In the second Mn site, Mn is bonded to six Zr and six Ni atoms to form distorted MnZr6Ni6 cuboctahedra that share corners with eight MnZr6Mn2Ni4 cuboctahedra, corners with ten NiZr6Mn2Ni4 cuboctahedra, edges with six MnZr6Mn2Ni4 cuboctahedra, a faceface with one MnZr6Mn2Ni4 cuboctahedra, and faces with seventeen NiZr6Mn2Ni4 cuboctahedra. There are a spread of Mn–Ni bond distances ranging from 2.47–2.50 Å. In the third Mn site, Mn is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with eight MnZr6Ni6 cuboctahedra, corners with ten NiZr6Mn2Ni4 cuboctahedra, edges with two equivalent MnZr6Mn2Ni4 cuboctahedra, edges with four equivalent NiZr6Mn2Ni4 cuboctahedra, faces with six MnZr6Mn2Ni4 cuboctahedra, and faces with twelve NiZr6Mn3Ni3 cuboctahedra. All Mn–Ni bond lengths are 2.50 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with five MnZr6Mn2Ni4 cuboctahedra, corners with thirteen NiZr6Mn2Ni4 cuboctahedra, edges with two equivalent MnZr6Mn2Ni4 cuboctahedra, edges with four equivalent NiZr6Mn2Ni4 cuboctahedra, faces with six MnZr6Mn2Ni4 cuboctahedra, and faces with twelve NiZr6Mn3Ni3 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Zr, three Mn, and three Ni atoms to form distorted NiZr6Mn3Ni3 cuboctahedra that share corners with six MnZr6Mn2Ni4 cuboctahedra, corners with twelve NiZr6Mn2Ni4 cuboctahedra, edges with six equivalent NiZr6Mn3Ni3 cuboctahedra, faces with nine MnZr6Mn2Ni4 cuboctahedra, and faces with nine NiZr6Mn2Ni4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Zr, two equivalent Mn, and four Ni atoms to form NiZr6Mn2Ni4 cuboctahedra that share corners with four equivalent MnZr6Ni6 cuboctahedra, corners with fourteen NiZr6Mn2Ni4 cuboctahedra, edges with six equivalent NiZr6Mn2Ni4 cuboctahedra, faces with six equivalent MnZr6Ni6 cuboctahedra, and faces with twelve NiZr6Mn2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to six Zr, four Mn, and two equivalent Ni atoms to form NiZr6Mn4Ni2 cuboctahedra that share corners with four equivalent MnZr6Ni6 cuboctahedra, corners with fourteen NiZr6Mn2Ni4 cuboctahedra, edges with six NiZr6Mn2Ni4 cuboctahedra, faces with eight NiZr6Mn2Ni4 cuboctahedra, and faces with ten MnZr6Mn2Ni4 cuboctahedra. In the fifth Ni site, Ni is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with six MnZr6Mn2Ni4 cuboctahedra, corners with twelve NiZr6Mn2Ni4 cuboctahedra, edges with six NiZr6Mn2Ni4 cuboctahedra, faces with seven MnZr6Mn2Ni4 cuboctahedra, and faces with eleven NiZr6Mn2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12ScCo7O24 by Materials Project

Ca12ScCo7O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.64 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.66 Å. Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Sc–O bond lengths. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one ScO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.01–2.12 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Sc3+, and one Co3+ atom to form distorted OCa4ScCo octahedra that share corners with fourteen OCa4Co2 octahedra, edges with two OCa4ScCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 13–68°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4ScCo octahedra, edges with three OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the third O2- site, O2- is bonded to four Ca2+, one Sc3+, and one Co3+ atom to form distorted OCa4ScCo octahedra that share corners with fourteen OCa4ScCo octahedra, edges with four OCa4Co2 octahedra, and faces with four OCa4ScCo octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the fourth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with thirteen OCa4ScCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the fifth O2- site, O2- is bonded to four Ca2+, one Sc3+, and one Co3+ atom to form distorted OCa4ScCo octahedra that share corners with thirteen OCa4ScCo octahedra, edges with four OCa4Co2 octahedra, and faces with four OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the sixth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the seventh O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fourteen OCa4ScCo octahedra, edges with four OCa4Co2 octahedra, and faces with four OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the eighth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fourteen OCa4Co2 octahedra, edges with four OCa4Co2 octahedra, and faces with four OCa4ScCo octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the ninth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the tenth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the eleventh O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4Co2 octahedra, edges with three OCa4ScCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe34C3 by Materials Project

Sm4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.41 Å. Both Sm–C bond lengths are 2.55 Å. In the second Sm site, Sm is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.34 Å. The Sm–C bond length is 2.56 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–C bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3Fe9 cuboctahedra, faces with ten FeSm3Fe9 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. In the fifth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with twelve FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the sixth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with thirteen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with six FeSm3Fe9 cuboctahedra, faces with eleven FeSm3Fe9 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.77 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the ninth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with six FeSm3Fe9 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, a cornercorner with one CSm2Fe4 octahedra, edges with five FeSm3Fe9 cuboctahedra, faces with nine FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.45 Å. In the twelfth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fifteen FeSm3Fe9 cuboctahedra, edges with three FeSm3Fe9 cuboctahedra, faces with eleven FeSm3Fe9 cuboctahedra, and faces with three CSm2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.44 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are one shorter (2.47 Å) and one longer (2.49 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.87 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.48 Å. The Fe–C bond length is 1.87 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.87 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with nine FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. In the eighteenth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with twelve FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are two inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with twelve FeSm3Fe9 cuboctahedra, a cornercorner with one CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with seven FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr2LaTi4O12 by Materials Project

NaSr2LaTi4O12 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–2.95 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.91 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 LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.99 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.90 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPr3Co34 by Materials Project

YbPr3Co34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.99–3.22 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 3.01–3.26 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.99–3.30 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 3.01–3.28 Å. There are twenty-two inequivalent Co sites. In the first Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.69 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.64 Å. In the third Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form distorted CoYbPrCo10 cuboctahedra that share corners with twenty-one CoPr2Co10 cuboctahedra, edges with four CoYbPrCo10 cuboctahedra, and faces with seventeen CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.68 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.65 Å. In the fifth Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form distorted CoYbPrCo10 cuboctahedra that share corners with twenty CoPr2Co10 cuboctahedra, edges with four CoYbPrCo10 cuboctahedra, and faces with twenty CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.68 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.66 Å. In the seventh Co site, Co is bonded to one Yb, two Pr, and nine Co atoms to form CoYbPr2Co9 cuboctahedra that share corners with seventeen CoYbPrCo10 cuboctahedra, edges with ten CoPr2Co10 cuboctahedra, and faces with eighteen CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.60 Å. In the eighth Co site, Co is bonded to three Pr and nine Co atoms to form CoPr3Co9 cuboctahedra that share corners with twenty-one CoPr2Co10 cuboctahedra, edges with eight CoYbPrCo10 cuboctahedra, and faces with twelve CoPr2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.58 Å. In the ninth Co site, Co is bonded to one Yb, two equivalent Pr, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoYbPr2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the tenth Co site, Co is bonded to three Pr and nine Co atoms to form a mixture of face, edge, and corner-sharing CoPr3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.59 Å. In the eleventh Co site, Co is bonded to one Yb, two Pr, and nine Co atoms to form CoYbPr2Co9 cuboctahedra that share corners with nineteen CoYbPrCo10 cuboctahedra, edges with ten CoPr2Co10 cuboctahedra, and faces with fourteen CoYbPrCo10 cuboctahedra. There are two shorter (2.41 Å) and one longer (2.58 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded to one Yb, two Pr, and nine Co atoms to form CoYbPr2Co9 cuboctahedra that share corners with nineteen CoPr2Co10 cuboctahedra, edges with eight CoYbPrCo10 cuboctahedra, and faces with sixteen CoPr2Co10 cuboctahedra. There are two shorter (2.39 Å) and one longer (2.56 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to two equivalent Yb, one Pr, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoYb2PrCo9 cuboctahedra. There are two shorter (2.39 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fourteenth Co site, Co is bonded to three Pr and nine Co atoms to form a mixture of face, edge, and corner-sharing CoPr3Co9 cuboctahedra. There are two shorter (2.40 Å) and one longer (2.58 Å) Co–Co bond lengths. In the fifteenth Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYbPrCo10 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.57 Å) Co–Co bond lengths. In the sixteenth Co site, Co is bonded to two Pr and ten Co atoms to form CoPr2Co10 cuboctahedra that share corners with twenty CoYbPrCo10 cuboctahedra, edges with six CoYbPr2Co9 cuboctahedra, and faces with twelve CoYbPrCo10 cuboctahedra. Both Co–Co bond lengths are 2.58 Å. In the seventeenth Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYbPrCo10 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.57 Å) Co–Co bond lengths. In the eighteenth Co site, Co is bonded to two Pr and ten Co atoms to form distorted CoPr2Co10 cuboctahedra that share corners with seventeen CoYbPrCo10 cuboctahedra, edges with seven CoYbPrCo10 cuboctahedra, and faces with thirteen CoPr2Co10 cuboctahedra. Both Co–Co bond lengths are 2.57 Å. In the nineteenth Co site, Co is bonded in a 2-coordinate geometry to one Yb and thirteen Co atoms. The Co–Co bond length is 2.34 Å. In the twentieth Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms. The Co–Co bond length is 2.34 Å. In the twenty-first Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms. In the twenty-second Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(Al2Fe)2 by Materials Project

Dy3(FeAl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, four Fe, and eight Al atoms. There are a spread of Dy–Dy bond distances ranging from 3.28–3.37 Å. There are a spread of Dy–Fe bond distances ranging from 3.16–3.25 Å. There are a spread of Dy–Al bond distances ranging from 3.13–3.25 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, five Fe, and seven Al atoms. The Dy–Dy bond length is 3.24 Å. There are a spread of Dy–Fe bond distances ranging from 3.08–3.23 Å. There are a spread of Dy–Al bond distances ranging from 3.09–3.24 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, three equivalent Fe, and nine Al atoms. There are a spread of Dy–Dy bond distances ranging from 3.31–3.33 Å. There are a spread of Dy–Fe bond distances ranging from 3.19–3.21 Å. There are a spread of Dy–Al bond distances ranging from 3.13–3.22 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Dy, two equivalent Fe, and four Al atoms to form FeDy6Al4Fe2 cuboctahedra that share corners with six FeDy6Al4Fe2 cuboctahedra, corners with twelve AlDy6Al4Fe2 cuboctahedra, edges with six FeDy6Al4Fe2 cuboctahedra, faces with four equivalent FeDy6Al4Fe2 cuboctahedra, and faces with fourteen AlDy6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.70 Å. There are two shorter (2.65 Å) and two longer (2.69 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Dy and six Al atoms to form FeDy6Al6 cuboctahedra that share corners with eight FeDy6Al4Fe2 cuboctahedra, corners with ten AlDy6Al4Fe2 cuboctahedra, edges with six FeDy6Al4Fe2 cuboctahedra, a faceface with one FeDy6Al4Fe2 cuboctahedra, and faces with seventeen AlDy6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.69–2.74 Å. In the third Fe site, Fe is bonded to six Dy, two equivalent Fe, and four Al atoms to form FeDy6Al4Fe2 cuboctahedra that share corners with eight FeDy6Al6 cuboctahedra, corners with ten AlDy6Al4Fe2 cuboctahedra, edges with two equivalent FeDy6Al4Fe2 cuboctahedra, edges with four equivalent AlDy6Al4Fe2 cuboctahedra, faces with six FeDy6Al4Fe2 cuboctahedra, and faces with twelve AlDy6Al3Fe3 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.73 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Dy, two equivalent Fe, and four Al atoms to form distorted AlDy6Al4Fe2 cuboctahedra that share corners with five FeDy6Al4Fe2 cuboctahedra, corners with thirteen AlDy6Al4Fe2 cuboctahedra, edges with two equivalent FeDy6Al4Fe2 cuboctahedra, edges with four equivalent AlDy6Al4Fe2 cuboctahedra, faces with six FeDy6Al4Fe2 cuboctahedra, and faces with twelve AlDy6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.79 Å. In the second Al site, Al is bonded to six Dy, three Fe, and three Al atoms to form distorted AlDy6Al3Fe3 cuboctahedra that share corners with six FeDy6Al4Fe2 cuboctahedra, corners with twelve AlDy6Al4Fe2 cuboctahedra, edges with six equivalent AlDy6Al3Fe3 cuboctahedra, faces with nine FeDy6Al4Fe2 cuboctahedra, and faces with nine AlDy6Al4Fe2 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Dy, two equivalent Fe, and four Al atoms to form AlDy6Al4Fe2 cuboctahedra that share corners with four equivalent FeDy6Al6 cuboctahedra, corners with fourteen AlDy6Al4Fe2 cuboctahedra, edges with six equivalent AlDy6Al4Fe2 cuboctahedra, faces with six equivalent FeDy6Al6 cuboctahedra, and faces with twelve AlDy6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.75 Å. In the fourth Al site, Al is bonded to six Dy, four Fe, and two equivalent Al atoms to form AlDy6Al2Fe4 cuboctahedra that share corners with four equivalent FeDy6Al6 cuboctahedra, corners with fourteen AlDy6Al4Fe2 cuboctahedra, edges with six AlDy6Al2Fe4 cuboctahedra, faces with eight AlDy6Al4Fe2 cuboctahedra, and faces with ten FeDy6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Dy, two equivalent Fe, and four Al atoms to form AlDy6Al4Fe2 cuboctahedra that share corners with six FeDy6Al4Fe2 cuboctahedra, corners with twelve AlDy6Al4Fe2 cuboctahedra, edges with six AlDy6Al2Fe4 cuboctahedra, faces with seven FeDy6Al4Fe2 cuboctahedra, and faces with eleven AlDy6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InAu4)3 by Materials Project

Zn(Au4In)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to eight Au+0.75-, two equivalent Zn2+, and two equivalent In+2.33+ atoms. There are six shorter (2.95 Å) and two longer (3.10 Å) Au–Au bond lengths. Both Au–Zn bond lengths are 2.94 Å. Both Au–In bond lengths are 2.92 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to eight Au+0.75- and four In+2.33+ atoms. There are four shorter (2.96 Å) and four longer (3.05 Å) Au–Au bond lengths. There are two shorter (2.95 Å) and two longer (2.97 Å) Au–In bond lengths. In the third Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to eight Au+0.75-, one Zn2+, and three In+2.33+ atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.08 Å. The Au–Zn bond length is 2.86 Å. There are two shorter (2.97 Å) and one longer (3.00 Å) Au–In bond lengths. In the fourth Au+0.75- site, Au+0.75- is bonded to eight Au+0.75-, two equivalent Zn2+, and two equivalent In+2.33+ atoms to form distorted AuZn2In2Au8 cuboctahedra that share corners with four equivalent ZnAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with four AuZn2In2Au8 cuboctahedra, edges with six InAu12 cuboctahedra, faces with two equivalent ZnAu12 cuboctahedra, faces with two equivalent InAu12 cuboctahedra, and faces with six AuZn2In2Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.88–2.98 Å. There are one shorter (3.02 Å) and one longer (3.05 Å) Au–Zn bond lengths. Both Au–In bond lengths are 2.95 Å. In the fifth Au+0.75- site, Au+0.75- is bonded to eight Au+0.75- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuZn2In2Au8 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four AuIn4Au8 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with ten AuZn2In2Au8 cuboctahedra. There are two shorter (2.96 Å) and one longer (2.98 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.94–3.07 Å. In the sixth Au+0.75- site, Au+0.75- is bonded in a 12-coordinate geometry to eight Au+0.75-, two equivalent Zn2+, and two equivalent In+2.33+ atoms. There are one shorter (2.82 Å) and one longer (2.98 Å) Au–Au bond lengths. Both Au–Zn bond lengths are 2.90 Å. There are one shorter (3.05 Å) and one longer (3.08 Å) Au–In bond lengths. In the seventh Au+0.75- site, Au+0.75- is bonded to eight Au+0.75- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent AuIn4Au8 cuboctahedra, corners with four equivalent InAu12 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with six AuZn2In2Au8 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with eleven AuZn2In2Au8 cuboctahedra. The Au–Au bond length is 2.95 Å. There are a spread of Au–In bond distances ranging from 2.94–3.06 Å. Zn2+ is bonded to twelve Au+0.75- atoms to form ZnAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight equivalent AuZn2In2Au8 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, edges with eight AuIn4Au8 cuboctahedra, faces with two equivalent ZnAu12 cuboctahedra, faces with four equivalent AuZn2In2Au8 cuboctahedra, and faces with four equivalent InAu12 cuboctahedra. There are two inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to twelve Au+0.75- atoms to form InAu12 cuboctahedra that share corners with two equivalent ZnAu12 cuboctahedra, corners with eight equivalent AuIn4Au8 cuboctahedra, edges with six InAu12 cuboctahedra, edges with eight AuZn2In2Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with eight AuIn4Au8 cuboctahedra. In the second In+2.33+ site, In+2.33+ is bonded to twelve Au+0.75- atoms to form InAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with four equivalent AuIn4Au8 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with ten AuZn2In2Au8 cuboctahedra, faces with two equivalent ZnAu12 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with six AuZn2In2Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4ZrCo25 by Materials Project

Ce4ZrCo25 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.22 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.16 Å. In the third Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.15 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.80–3.22 Å. Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.75–3.15 Å. There are twenty-five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.86 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.85 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.81 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.87 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.79 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.45 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the ninth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. All Co–Co bond lengths are 2.45 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.46 Å. In the eleventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.48 Å. In the twelfth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the fourteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifteenth Co site, Co is bonded to four equivalent Zr and eight Co atoms to form CoZr4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoZr4Co8 cuboctahedra, and faces with ten CoZr4Co8 cuboctahedra. All Co–Co bond lengths are 2.36 Å. In the sixteenth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the seventeenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) Co–Co bond lengths. In the eighteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. Both Co–Co bond lengths are 2.43 Å. In the nineteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Co–Co bond lengths. In the twentieth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the twenty-first Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. In the twenty-second Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-third Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fourth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fifth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Nd3Co6O17 by Materials Project

Ba3Nd3Co6O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with five CoO6 octahedra, and faces with three CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.77–3.08 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with five CoO6 octahedra, and faces with three CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with six CoO6 octahedra, and faces with two equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.51–2.69 Å. In the second Nd3+ site, Nd3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.54–2.82 Å. In the third Nd3+ site, Nd3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.53–2.84 Å. There are six inequivalent Co+3.17+ sites. In the first Co+3.17+ site, Co+3.17+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with three CoO6 octahedra, corners with two CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Co–O bond distances ranging from 1.83–2.03 Å. In the second Co+3.17+ site, Co+3.17+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Co–O bond distances ranging from 1.89–2.16 Å. In the third Co+3.17+ site, Co+3.17+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with three CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.80–2.12 Å. In the fourth Co+3.17+ site, Co+3.17+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Co–O bond distances ranging from 1.91–2.21 Å. In the fifth Co+3.17+ site, Co+3.17+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the sixth Co+3.17+ site, Co+3.17+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.86–2.19 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Nd3+, and two Co+3.17+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Nd3+, and two Co+3.17+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Nd3+, and two Co+3.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Nd3+, and two Co+3.17+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Co+3.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Co+3.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Co+3.17+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two Co+3.17+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.17+ atoms. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Co+3.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the nineteenth O2- site, O2- is bonded in a linear geometry to four Nd3+ and two equivalent Co+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Cr3Fe31 by Materials Project

Sm4Cr3Fe31 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.29 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.28 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.16 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.29 Å. In the fourth Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.16 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.30 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.21 Å. There are a spread of Cr–Fe bond distances ranging from 2.61–2.71 Å. In the second Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.59–2.72 Å. In the third Cr site, Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.30–2.76 Å. There are nineteen inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the second Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.45 Å. In the third Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with sixteen FeSm2Cr2Fe8 cuboctahedra, edges with eight FeSm2Cr2Fe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. In the fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. There are five shorter (2.42 Å) and three longer (2.43 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the sixth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. In the seventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with twenty-one FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.61 Å. In the eighth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with seventeen FeSm2Cr2Fe8 cuboctahedra, edges with eight FeSm2CrFe9 cuboctahedra, and faces with twenty FeSm2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.63 Å. In the ninth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.64 Å. In the tenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the eleventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.64 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are two shorter (2.50 Å) and one longer (2.75 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the fifteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. The Fe–Fe bond length is 2.48 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are one shorter (2.48 Å) and one longer (2.75 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are one shorter (2.49 Å) and one longer (2.72 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. The Fe–Fe bond length is 2.47 Å. In the nineteenth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one Cr, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3MgIrRuO9 by Materials Project

Ba3MgRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are six shorter (2.92 Å) and six longer (2.98 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.92–2.98 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two MgO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.97 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Mg–O bond lengths are 2.08 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.93 Å) and three longer (2.06 Å) Ru–O bond length. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.04 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ru5+ atom. In the third O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir5+ atom to form a mixture of distorted corner and face-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 7–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(Al2Fe)2 by Materials Project

Tb3(FeAl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Fe and eight Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.18–3.26 Å. There are a spread of Tb–Al bond distances ranging from 3.14–3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to five Fe and seven Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.09–3.24 Å. There are a spread of Tb–Al bond distances ranging from 3.11–3.25 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.21–3.23 Å. There are a spread of Tb–Al bond distances ranging from 3.15–3.24 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tb, two equivalent Fe, and four Al atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six FeTb6Al4Fe2 cuboctahedra, faces with four equivalent FeTb6Al4Fe2 cuboctahedra, and faces with fourteen AlTb6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.71 Å. There are two shorter (2.66 Å) and two longer (2.71 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Tb and six Al atoms to form FeTb6Al6 cuboctahedra that share corners with eight FeTb6Al4Fe2 cuboctahedra, corners with ten AlTb6Al4Fe2 cuboctahedra, edges with six FeTb6Al4Fe2 cuboctahedra, a faceface with one FeTb6Al4Fe2 cuboctahedra, and faces with seventeen AlTb6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.70–2.76 Å. In the third Fe site, Fe is bonded to six Tb, two equivalent Fe, and four Al atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with eight FeTb6Al6 cuboctahedra, corners with ten AlTb6Al4Fe2 cuboctahedra, edges with two equivalent FeTb6Al4Fe2 cuboctahedra, edges with four equivalent AlTb6Al4Fe2 cuboctahedra, faces with six FeTb6Al4Fe2 cuboctahedra, and faces with twelve AlTb6Al3Fe3 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Tb, two equivalent Fe, and four Al atoms to form distorted AlTb6Al4Fe2 cuboctahedra that share corners with five FeTb6Al4Fe2 cuboctahedra, corners with thirteen AlTb6Al4Fe2 cuboctahedra, edges with two equivalent FeTb6Al4Fe2 cuboctahedra, edges with four equivalent AlTb6Al4Fe2 cuboctahedra, faces with six FeTb6Al4Fe2 cuboctahedra, and faces with twelve AlTb6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.81 Å. In the second Al site, Al is bonded to six Tb, three Fe, and three Al atoms to form distorted AlTb6Al3Fe3 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six equivalent AlTb6Al3Fe3 cuboctahedra, faces with nine FeTb6Al4Fe2 cuboctahedra, and faces with nine AlTb6Al4Fe2 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Tb, two equivalent Fe, and four Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with four equivalent FeTb6Al6 cuboctahedra, corners with fourteen AlTb6Al3Fe3 cuboctahedra, edges with six equivalent AlTb6Al4Fe2 cuboctahedra, faces with six equivalent FeTb6Al6 cuboctahedra, and faces with twelve AlTb6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the fourth Al site, Al is bonded to six Tb, four Fe, and two equivalent Al atoms to form AlTb6Al2Fe4 cuboctahedra that share corners with four equivalent FeTb6Al6 cuboctahedra, corners with fourteen AlTb6Al4Fe2 cuboctahedra, edges with six AlTb6Al2Fe4 cuboctahedra, faces with eight AlTb6Al4Fe2 cuboctahedra, and faces with ten FeTb6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Tb, two equivalent Fe, and four Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six AlTb6Al2Fe4 cuboctahedra, faces with seven FeTb6Al4Fe2 cuboctahedra, and faces with eleven AlTb6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(V2Fe)2 by Materials Project

Zr3(V2Fe)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight V, and four Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.12–3.18 Å. There are a spread of Zr–V bond distances ranging from 2.94–3.07 Å. There are a spread of Zr–Fe bond distances ranging from 2.98–3.05 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Fe atoms. The Zr–Zr bond length is 3.03 Å. There are a spread of Zr–V bond distances ranging from 2.97–3.06 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–3.06 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, nine V, and three equivalent Fe atoms. There are two shorter (3.13 Å) and one longer (3.16 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 2.94–3.05 Å. There are one shorter (3.00 Å) and two longer (3.04 Å) Zr–Fe bond lengths. There are five inequivalent V sites. In the first V site, V is bonded to six Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with five FeZr6V4Fe2 cuboctahedra, corners with thirteen VZr6V4Fe2 cuboctahedra, edges with two equivalent FeZr6V4Fe2 cuboctahedra, edges with four equivalent VZr6V4Fe2 cuboctahedra, faces with six FeZr6V4Fe2 cuboctahedra, and faces with twelve VZr6V3Fe3 cuboctahedra. There are a spread of V–V bond distances ranging from 2.57–2.62 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) V–Fe bond lengths. In the second V site, V is bonded to six Zr, three V, and three Fe atoms to form distorted VZr6V3Fe3 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V3Fe3 cuboctahedra, faces with nine VZr6V4Fe2 cuboctahedra, and faces with nine FeZr6V4Fe2 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.61 Å) V–V bond lengths. There are a spread of V–Fe bond distances ranging from 2.49–2.56 Å. In the third V site, V is bonded to six equivalent Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V4Fe2 cuboctahedra, faces with six equivalent FeZr6V6 cuboctahedra, and faces with twelve VZr6V4Fe2 cuboctahedra. Both V–V bond lengths are 2.59 Å. Both V–Fe bond lengths are 2.54 Å. In the fourth V site, V is bonded to six Zr, two equivalent V, and four Fe atoms to form VZr6V2Fe4 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen VZr6V4Fe2 cuboctahedra, edges with six VZr6V2Fe4 cuboctahedra, faces with eight VZr6V4Fe2 cuboctahedra, and faces with ten FeZr6V4Fe2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.58 Å) V–Fe bond lengths. In the fifth V site, V is bonded to six Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six VZr6V2Fe4 cuboctahedra, faces with seven FeZr6V4Fe2 cuboctahedra, and faces with eleven VZr6V4Fe2 cuboctahedra. Both V–Fe bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four V, and two equivalent Fe atoms to form FeZr6V4Fe2 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six FeZr6V4Fe2 cuboctahedra, faces with four equivalent FeZr6V4Fe2 cuboctahedra, and faces with fourteen VZr6V4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.58 Å. In the second Fe site, Fe is bonded to six Zr and six V atoms to form FeZr6V6 cuboctahedra that share corners with eight FeZr6V4Fe2 cuboctahedra, corners with ten VZr6V4Fe2 cuboctahedra, edges with six FeZr6V4Fe2 cuboctahedra, a faceface with one FeZr6V4Fe2 cuboctahedra, and faces with seventeen VZr6V4Fe2 cuboctahedra. In the third Fe site, Fe is bonded to six Zr, four V, and two equivalent Fe atoms to form FeZr6V4Fe2 cuboctahedra that share corners with eight FeZr6V6 cuboctahedra, corners with ten VZr6V4Fe2 cuboctahedra, edges with two equivalent FeZr6V4Fe2 cuboctahedra, edges with four equivalent VZr6V4Fe2 cuboctahedra, faces with six FeZr6V4Fe2 cuboctahedra, and faces with twelve VZr6V3Fe3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(Al2Fe)2 by Materials Project

Er3(FeAl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er, four Fe, and eight Al atoms. There are a spread of Er–Er bond distances ranging from 3.27–3.33 Å. There are a spread of Er–Fe bond distances ranging from 3.14–3.22 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.22 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, five Fe, and seven Al atoms. The Er–Er bond length is 3.21 Å. There are a spread of Er–Fe bond distances ranging from 3.06–3.21 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.23 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to four Er, three equivalent Fe, and nine Al atoms. There are a spread of Er–Er bond distances ranging from 3.29–3.31 Å. There are a spread of Er–Fe bond distances ranging from 3.15–3.19 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.19 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form FeEr6Al4Fe2 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six FeEr6Al4Fe2 cuboctahedra, faces with four equivalent FeEr6Al4Fe2 cuboctahedra, and faces with fourteen AlEr6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.68 Å. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Er and six Al atoms to form FeEr6Al6 cuboctahedra that share corners with eight FeEr6Al4Fe2 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with six FeEr6Al4Fe2 cuboctahedra, a faceface with one FeEr6Al4Fe2 cuboctahedra, and faces with seventeen AlEr6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.67–2.72 Å. In the third Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form FeEr6Al4Fe2 cuboctahedra that share corners with eight FeEr6Al6 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al4Fe2 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with six FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Al3Fe3 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.71 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted AlEr6Al4Fe2 cuboctahedra that share corners with five FeEr6Al4Fe2 cuboctahedra, corners with thirteen AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al4Fe2 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with six FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.78 Å. In the second Al site, Al is bonded to six Er, three Fe, and three Al atoms to form distorted AlEr6Al3Fe3 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six equivalent AlEr6Al3Fe3 cuboctahedra, faces with nine FeEr6Al4Fe2 cuboctahedra, and faces with nine AlEr6Al4Fe2 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with four equivalent FeEr6Al6 cuboctahedra, corners with fourteen AlEr6Al4Fe2 cuboctahedra, edges with six equivalent AlEr6Al4Fe2 cuboctahedra, faces with six equivalent FeEr6Al6 cuboctahedra, and faces with twelve AlEr6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the fourth Al site, Al is bonded to six Er, four Fe, and two equivalent Al atoms to form AlEr6Al2Fe4 cuboctahedra that share corners with four equivalent FeEr6Al6 cuboctahedra, corners with fourteen AlEr6Al4Fe2 cuboctahedra, edges with six AlEr6Al2Fe4 cuboctahedra, faces with eight AlEr6Al4Fe2 cuboctahedra, and faces with ten FeEr6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six AlEr6Al2Fe4 cuboctahedra, faces with seven FeEr6Al4Fe2 cuboctahedra, and faces with eleven AlEr6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4(FeO3)5 by Materials Project

BaSr4(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Sr–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two equivalent Fe atoms to form distorted OBa4Fe2 octahedra that share corners with twenty OBa4Fe2 octahedra, edges with four equivalent OBa4Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with eighteen OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NiIrRuO9 by Materials Project

Ba3RuIrNiO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (2.91 Å) and six longer (2.94 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two NiO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.93 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ru–O bond length. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.96 Å) and three longer (2.03 Å) Ir–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–O bond lengths are 2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ni–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir5+ atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6SnTe2 by Materials Project

Ni6SnTe2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, faces with eight NiNi8Sn4 cuboctahedra, and a faceface with one TeNi8 hexagonal bipyramid. There are four shorter (2.63 Å) and four longer (2.64 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.68 Å. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and six longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and two longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the fifth Ni site, Ni is bonded in a 5-coordinate geometry to four Ni and five Te atoms. There are one shorter (2.51 Å) and four longer (2.69 Å) Ni–Te bond lengths. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.63 Å) and four longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. Both Ni–Ni bond lengths are 2.63 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with four equivalent SnNi12 cuboctahedra, and faces with eight NiNi8Sn4 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te is bonded to eight Ni atoms to form distorted TeNi8 hexagonal bipyramids that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent SnNi12 cuboctahedra, edges with eight NiNi8Sn2Te2 cuboctahedra, faces with five NiNi8Sn4 cuboctahedra, and faces with four equivalent TeNi8 hexagonal bipyramids. In the second Te site, Te is bonded in a 5-coordinate geometry to five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Nd3TiCu6(MoO12)2 by Materials Project

Ba6Nd3TiCu6(MoO12)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.12 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.85–3.11 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Nd–O bond lengths are 2.51 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is two shorter (1.91 Å) and four longer (2.03 Å) Ti–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MoO6 octahedra, corners with two CuO5 square pyramids, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.92 Å) and two longer (2.02 Å) Mo–O bond length. There are three inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four CuO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and one longer (2.50 Å) Cu–O bond lengths. In the second Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with four CuO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.99 Å) and one longer (2.53 Å) Cu–O bond lengths. In the third Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with four CuO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.99 Å) and one longer (2.53 Å) Cu–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Cu+1.83+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Cu+1.83+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Nd3+, and two Cu+1.83+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four Ba2+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four Ba2+, one Ti4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ti4+, and one Cu+1.83+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Mo6+, and one Cu+1.83+ atom.

36 MATERIALS SCIENCE↗