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DOE OSTI2020

Materials Data on Ca10Al2Cu19 by Materials Project

Ca10Cu19Al2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Cu atoms to form distorted CaCu12 cuboctahedra that share corners with six equivalent CuCa5Cu7 cuboctahedra, a faceface with one CaCu12 cuboctahedra, and faces with six equivalent CuCa6Cu6 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.36 Å) Ca–Cu bond lengths. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Cu and two equivalent Al atoms. There are a spread of Ca–Cu bond distances ranging from 3.17–3.52 Å. Both Ca–Al bond lengths are 3.19 Å. In the third Ca site, Ca is bonded in a 11-coordinate geometry to nine Cu and two equivalent Al atoms. There are a spread of Ca–Cu bond distances ranging from 3.03–3.21 Å. Both Ca–Al bond lengths are 3.36 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to nine Cu and three equivalent Al atoms. There are three shorter (3.02 Å) and six longer (3.06 Å) Ca–Cu bond lengths. All Ca–Al bond lengths are 3.28 Å. In the fifth Ca site, Ca is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.08–3.17 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with four equivalent CuCa5Cu7 cuboctahedra, corners with four equivalent AlCa8Al2Cu2 cuboctahedra, and faces with twelve CuCa5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.60 Å. In the second Cu site, Cu is bonded to five Ca and seven Cu atoms to form CuCa5Cu7 cuboctahedra that share corners with two equivalent AlCa8Al2Cu2 cuboctahedra, corners with six CuCu12 cuboctahedra, an edgeedge with one CuCa5Cu7 cuboctahedra, edges with two equivalent AlCa8Al2Cu2 cuboctahedra, faces with two equivalent AlCa8Al2Cu2 cuboctahedra, and faces with eighteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.73 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Ca and three Cu atoms. There are one shorter (2.48 Å) and two longer (2.49 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to six Ca and six Cu atoms to form CuCa6Cu6 cuboctahedra that share corners with two equivalent AlCa8Al2Cu2 cuboctahedra, corners with eight CuCa5Cu7 cuboctahedra, edges with five CuCa6Cu6 cuboctahedra, faces with two equivalent CaCu12 cuboctahedra, faces with two equivalent AlCa8Al2Cu2 cuboctahedra, and faces with eight CuCa6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.72 Å. In the fifth Cu site, Cu is bonded to five Ca and seven Cu atoms to form CuCa5Cu7 cuboctahedra that share a cornercorner with one CaCu12 cuboctahedra, corners with two equivalent AlCa8Al2Cu2 cuboctahedra, corners with eight CuCa5Cu7 cuboctahedra, edges with two equivalent CuCa5Cu7 cuboctahedra, faces with two equivalent AlCa8Al2Cu2 cuboctahedra, and faces with fifteen CuCu12 cuboctahedra. There are two shorter (2.66 Å) and one longer (2.68 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to five Ca, six Cu, and one Al atom to form distorted CuCa5AlCu6 cuboctahedra that share corners with nine CuCa5Cu7 cuboctahedra, edges with five CuCa6Cu6 cuboctahedra, faces with four equivalent AlCa8Al2Cu2 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. The Cu–Cu bond length is 2.60 Å. The Cu–Al bond length is 2.65 Å. Al is bonded to eight Ca, two equivalent Cu, and two equivalent Al atoms to form distorted AlCa8Al2Cu2 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, an edgeedge with one AlCa8Al2Cu2 cuboctahedra, edges with four equivalent CuCa5Cu7 cuboctahedra, faces with two equivalent AlCa8Al2Cu2 cuboctahedra, and faces with eighteen CuCa5Cu7 cuboctahedra. Both Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Ho5(Cu5O11)3 by Materials Project

Ba10Ho5(Cu5O11)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.01 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. There are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.39–2.44 Å. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.39–2.44 Å. In the third Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.43 Å) Ho–O bond lengths. There are eight inequivalent Cu+2.07+ sites. In the first Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. In the second Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.46 Å. In the third Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the fourth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. In the fifth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.46 Å. In the sixth Cu+2.07+ site, Cu+2.07+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the seventh Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.84 Å) and one longer (1.92 Å) Cu–O bond length. In the eighth Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.88 Å) Cu–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Ho3+, and two Cu+2.07+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Cu+2.07+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Ho3+, and two Cu+2.07+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.07+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.07+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Y5Cu15O34 by Materials Project

Ba10Y5Cu15O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.08 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.44 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Y–O bond lengths. There are eight inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.45 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.44 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.34 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.34 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.34 Å. In the sixth Cu+2.20+ site, Cu+2.20+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.96 Å) Cu–O bond length. In the seventh Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.99 Å. In the eighth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.20+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Y5(Cu5O11)3 by Materials Project

Ba10Y5(Cu5O11)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.00 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.45 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are eight inequivalent Cu+2.07+ sites. In the first Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.37 Å. In the second Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the third Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. In the fourth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. In the fifth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the sixth Cu+2.07+ site, Cu+2.07+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. In the seventh Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.84 Å) and one longer (1.91 Å) Cu–O bond length. In the eighth Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.89 Å) Cu–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.07+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Cu+2.07+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.07+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.07+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.07+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.07+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Sm5(Cu5O11)3 by Materials Project

Ba10Sm5(Cu5O11)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.98 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.00 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.49 Å. In the third Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.48 Å. There are eight inequivalent Cu+2.07+ sites. In the first Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.33 Å. In the second Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the third Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.45 Å. In the fourth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.44 Å. In the fifth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.44 Å. In the sixth Cu+2.07+ site, Cu+2.07+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.93 Å) Cu–O bond length. In the seventh Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.91 Å) Cu–O bond length. In the eighth Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sm3+, and two Cu+2.07+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sm3+, and two Cu+2.07+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Sm3+, and two Cu+2.07+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.07+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.07+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.07+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Er5Cu15O34 by Materials Project

Ba10Er5Cu15O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.38–2.43 Å. In the second Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.38–2.43 Å. In the third Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.39–2.42 Å. There are eight inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.38 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.38 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.37 Å. In the sixth Cu+2.20+ site, Cu+2.20+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.96 Å. In the seventh Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.98 Å. In the eighth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Er3+, and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Er3+, and two Cu+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Er5Cu15O34 by Materials Project

Ba10Er5Cu15O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.08 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.37–2.41 Å. In the second Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.38–2.42 Å. In the third Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.41 Å) Er–O bond lengths. There are eight inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.46 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.36 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.46 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. In the sixth Cu+2.20+ site, Cu+2.20+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.97 Å) Cu–O bond length. In the seventh Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. In the eighth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Er3+, and two Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the tenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Er3+, and two Cu+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu10Bi25O48 by Materials Project

Cu10Bi25O48 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.91 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.94 Å. In the eighth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.53 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.59 Å. In the third Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.71 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.77 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.75 Å. In the sixth Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent O atoms. All Bi–O bond lengths are 2.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the fourth O site, O is bonded to four Bi atoms to form distorted OBi4 trigonal pyramids that share corners with two equivalent OCuBi3 tetrahedra, a cornercorner with one OBi4 trigonal pyramid, an edgeedge with one OCuBi3 tetrahedra, and edges with two equivalent OBi4 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the tenth O site, O is bonded to one Cu and three Bi atoms to form distorted OCuBi3 tetrahedra that share a cornercorner with one OCuBi3 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, edges with two equivalent OCuBi3 tetrahedra, and an edgeedge with one OBi4 trigonal pyramid. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Y5Cu15O32 by Materials Project

Ba10Y5Cu15O32 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.42–2.44 Å. There are eight inequivalent Cu+1.93+ sites. In the first Cu+1.93+ site, Cu+1.93+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the second Cu+1.93+ site, Cu+1.93+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.55 Å. In the third Cu+1.93+ site, Cu+1.93+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.55 Å. In the fourth Cu+1.93+ site, Cu+1.93+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fifth Cu+1.93+ site, Cu+1.93+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.56 Å. In the sixth Cu+1.93+ site, Cu+1.93+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. In the seventh Cu+1.93+ site, Cu+1.93+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. In the eighth Cu+1.93+ site, Cu+1.93+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+1.93+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+1.93+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu+1.93+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+1.93+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu+1.93+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu+1.93+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+1.93+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+1.93+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+1.93+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Ti27Al5(CuO4)24 by Materials Project

La7Ti27Al5(CuO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with three AlO6 octahedra and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.67 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with three AlO6 octahedra and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.65 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with two equivalent AlO6 octahedra and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.65 Å. In the fourth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.62 Å. In the fifth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are five shorter (2.60 Å) and seven longer (2.61 Å) La–O bond lengths. In the sixth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.63 Å. In the seventh La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with two equivalent AlO6 octahedra and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.71 Å. There are twenty-seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three AlO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three AlO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four AlO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two AlO6 octahedra, corners with four TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two AlO6 octahedra, corners with four TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the twentieth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the twenty-fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the twenty-sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. In the twenty-seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. There are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is one shorter (1.94 Å) and three longer (1.96 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (1.99 Å) and one longer (2.03 Å) Cu–O bond lengths. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (1.99 Å) and one longer (2.02 Å) Cu–O bond lengths. In the ninth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the tenth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.02 Å. In the eleventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Cu–O bond lengths. In the twelfth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (2.00 Å) and one longer (2.01 Å) Cu–O bond lengths. In the thirteenth Cu site, Cu

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc8CuTe3 by Materials Project

Sc8CuTe3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty-four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to three Cu and two equivalent Te atoms. There are two shorter (2.79 Å) and one longer (3.04 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.04 Å. In the second Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted ScCu2Te3 trigonal bipyramids that share corners with two equivalent ScCu2Te3 trigonal bipyramids, edges with two equivalent ScTe5 square pyramids, and edges with three ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.80 Å. There are two shorter (3.00 Å) and one longer (3.09 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three Cu and two equivalent Te atoms. There are two shorter (2.80 Å) and one longer (3.03 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.03 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 2.89 Å. There are two shorter (2.94 Å) and two longer (2.97 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.13 Å. The Sc–Te bond length is 2.96 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (2.95 Å) and one longer (3.15 Å) Sc–Te bond lengths. In the seventh Sc site, Sc is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.13 Å. The Sc–Te bond length is 2.96 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.11 Å. The Sc–Te bond length is 2.96 Å. In the ninth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.73 Å. There are one shorter (2.92 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the tenth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form a mixture of distorted edge and corner-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.75 Å. There are one shorter (2.94 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the eleventh Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.73 Å. There are one shorter (2.92 Å) and two longer (3.03 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded to five Te atoms to form distorted ScTe5 square pyramids that share edges with two equivalent ScTe5 square pyramids and edges with two equivalent ScCu2Te3 trigonal bipyramids. There are one shorter (2.83 Å) and four longer (2.91 Å) Sc–Te bond lengths. In the thirteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.97 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the fourteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the fifteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the sixteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the seventeenth Sc site, Sc is bonded in a 4-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.95–3.34 Å. In the eighteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.29 Å. There are a spread of Sc–Te bond distances ranging from 2.93–3.13 Å. In the nineteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.29 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.10 Å. In the twentieth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.30 Å. There are a spread of Sc–Te bond distances ranging from 2.95–3.10 Å. In the twenty-first Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.77 Å. The Sc–Te bond length is 3.01 Å. In the twenty-second Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.77 Å. The Sc–Te bond length is 3.04 Å. In the twenty-third Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.79 Å. The Sc–Te bond length is 3.04 Å. In the twenty-fourth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.94 Å) and one longer (2.95 Å) Sc–Te bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. There are nine inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fourth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the sixth Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the seventh Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the eighth Te site, Te is bonded in a 7-coordinate geometry to seven Sc atoms. In the ninth Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu4 by Materials Project

FeCu4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe and six equivalent Cu atoms to form FeFe6Cu6 cuboctahedra that share corners with six equivalent FeFe6Cu6 cuboctahedra, corners with six CuCu12 cuboctahedra, edges with six equivalent FeFe6Cu6 cuboctahedra, edges with eighteen CuFe3Cu9 cuboctahedra, faces with six equivalent FeFe6Cu6 cuboctahedra, and faces with twelve equivalent CuFe3Cu9 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. All Fe–Cu bond lengths are 2.57 Å. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Fe and nine Cu atoms to form CuFe3Cu9 cuboctahedra that share corners with twelve CuFe3Cu9 cuboctahedra, edges with six equivalent FeFe6Cu6 cuboctahedra, edges with eighteen CuFe3Cu9 cuboctahedra, faces with six equivalent FeFe6Cu6 cuboctahedra, and faces with twelve CuFe3Cu9 cuboctahedra. There are six shorter (2.55 Å) and three longer (2.56 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent FeFe6Cu6 cuboctahedra, corners with nine CuFe3Cu9 cuboctahedra, edges with three equivalent FeFe6Cu6 cuboctahedra, edges with twenty-one CuFe3Cu9 cuboctahedra, and faces with eighteen CuFe3Cu9 cuboctahedra. There are six shorter (2.55 Å) and three longer (2.56 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent FeFe6Cu6 cuboctahedra, corners with nine CuFe3Cu9 cuboctahedra, edges with three equivalent FeFe6Cu6 cuboctahedra, edges with twenty-one CuFe3Cu9 cuboctahedra, and faces with eighteen CuFe3Cu9 cuboctahedra. There are six shorter (2.55 Å) and three longer (2.56 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent FeFe6Cu6 cuboctahedra, corners with nine CuCu12 cuboctahedra, edges with three equivalent FeFe6Cu6 cuboctahedra, edges with twenty-one CuCu12 cuboctahedra, and faces with eighteen CuCu12 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.56 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent FeFe6Cu6 cuboctahedra, corners with fourteen CuCu12 cuboctahedra, edges with three equivalent FeFe6Cu6 cuboctahedra, edges with nineteen CuFe3Cu9 cuboctahedra, and faces with twenty-one CuFe3Cu9 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.56 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to sixteen Cu atoms to form CuCu16 cuboctahedra that share corners with three equivalent FeFe6Cu6 cuboctahedra, corners with nineteen CuFe3Cu9 cuboctahedra, edges with three equivalent FeFe6Cu6 cuboctahedra, edges with twenty-one CuFe3Cu9 cuboctahedra, and faces with thirty-four CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–5.10 Å. In the seventh Cu site, Cu is bonded to three equivalent Fe and nine Cu atoms to form CuFe3Cu9 cuboctahedra that share corners with seventeen CuFe3Cu9 cuboctahedra, edges with six equivalent FeFe6Cu6 cuboctahedra, edges with sixteen CuFe3Cu9 cuboctahedra, faces with six equivalent FeFe6Cu6 cuboctahedra, and faces with fifteen CuCu16 cuboctahedra. All Cu–Fe bond lengths are 2.57 Å. All Cu–Cu bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn2Cu5 by Materials Project

Ce2Cu5Zn2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Zn atoms. There are six shorter (3.07 Å) and three longer (3.12 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.06 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the sixth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five Ce, six Cu, and one Zn atom to form distorted CuCe5ZnCu6 cuboctahedra that share corners with eight ZnCe4Zn4Cu4 cuboctahedra, corners with nine equivalent CuCe5ZnCu6 cuboctahedra, edges with four equivalent CuCe5ZnCu6 cuboctahedra, edges with four ZnCe4Zn4Cu4 cuboctahedra, faces with four ZnCe4Zn4Cu4 cuboctahedra, and faces with ten equivalent CuCe5ZnCu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.62 Å. The Cu–Zn bond length is 2.64 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Cu, and three Zn atoms. All Cu–Zn bond lengths are 2.61 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Cu, and three Zn atoms. All Cu–Zn bond lengths are 2.59 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to four Ce, four Cu, and four Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.61 Å. All Zn–Zn bond lengths are 2.61 Å. In the second Zn site, Zn is bonded to six equivalent Ce and six equivalent Cu atoms to form ZnCe6Cu6 cuboctahedra that share corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with six equivalent ZnCe6Cu6 cuboctahedra, and faces with eighteen equivalent CuCe5ZnCu6 cuboctahedra. In the third Zn site, Zn is bonded to four Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.61 Å. In the fourth Zn site, Zn is bonded to four equivalent Ce, four Cu, and four Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.59 Å. All Zn–Zn bond lengths are 2.61 Å. In the fifth Zn site, Zn is bonded to four equivalent Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.59 Å. In the sixth Zn site, Zn is bonded to four Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.61 Å) Zn–Cu bond lengths. All Zn–Zn bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In8Cu7Se16 by Materials Project

Cu7In8Se16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.41 Å) Cu–Se bond lengths. In the second Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.41 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.41 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.45 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.42 Å. In the seventh Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. There are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with six CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.58–2.65 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.63 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.60–2.65 Å. In the fifth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.64 Å. In the sixth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. In the seventh In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.66 Å. In the eighth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the third Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the eighth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the tenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eleventh Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the thirteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the fifteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe13Cu5O24 by Materials Project

Fe13Cu5O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five CuO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five CuO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five CuO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five CuO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five CuO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five CuO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There is three shorter (1.92 Å) and one longer (1.96 Å) Fe–O bond length. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are five inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.26 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.22 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.32 Å. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.32 Å. In the fifth Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.31 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the tenth O2- site, O2- is bonded to three Fe3+ and one Cu+1.80+ atom to form distorted corner-sharing OFe3Cu trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the fourteenth O2- site, O2- is bonded to two Fe3+ and two Cu+1.80+ atoms to form distorted corner-sharing OFe2Cu2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Fe3+ and two Cu+1.80+ atoms to form distorted corner-sharing OFe2Cu2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.80+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the nineteenth O2- site, O2- is bonded to three Fe3+ and one Cu+1.80+ atom to form distorted OFe3Cu trigonal pyramids that share corners with two OFe2Cu2 trigonal pyramids and an edgeedge with one OFe4 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the twenty-first O2- site, O2- is bonded to four Fe3+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb11Cu18(Cl15O)2 by Materials Project

Rb11Cu18(OCl15)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.63 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–4.00 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.61 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.67 Å. There are eight inequivalent Cu+1.28+ sites. In the first Cu+1.28+ site, Cu+1.28+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cu–Cl bond lengths are 2.15 Å. In the second Cu+1.28+ site, Cu+1.28+ is bonded in a distorted T-shaped geometry to two equivalent O2- and one Cl1- atom. Both Cu–O bond lengths are 1.83 Å. The Cu–Cl bond length is 2.24 Å. In the third Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.24–2.77 Å. In the fourth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.32–2.37 Å. In the fifth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.33 Å) Cu–Cl bond lengths. In the sixth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.27–2.51 Å. In the seventh Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.42 Å. In the eighth Cu+1.28+ site, Cu+1.28+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.60 Å) Cu–Cl bond lengths. O2- is bonded in an L-shaped geometry to two equivalent Cu+1.28+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Cu+1.28+ atom. In the third Cl1- site, Cl1- is bonded to five Rb1+ and one Cu+1.28+ atom to form ClRb5Cu octahedra that share a cornercorner with one ClRb5Cu octahedra, corners with four equivalent ClRb3Cu2 trigonal bipyramids, and faces with three ClRb3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Rb1+ and three Cu+1.28+ atoms. In the fifth Cl1- site, Cl1- is bonded to three Rb1+ and two equivalent Cu+1.28+ atoms to form distorted ClRb3Cu2 square pyramids that share corners with two equivalent ClRb4Cu square pyramids, corners with two equivalent ClRb3Cu2 trigonal bipyramids, and a faceface with one ClRb5Cu octahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms. In the seventh Cl1- site, Cl1- is bonded to four Rb1+ and one Cu+1.28+ atom to form distorted ClRb4Cu square pyramids that share corners with three ClRb3Cu2 square pyramids, edges with two equivalent ClRb3Cu2 trigonal bipyramids, and faces with two equivalent ClRb5Cu octahedra. In the eighth Cl1- site, Cl1- is bonded to three Rb1+ and two Cu+1.28+ atoms to form distorted ClRb3Cu2 trigonal bipyramids that share corners with two equivalent ClRb5Cu octahedra, a cornercorner with one ClRb3Cu2 square pyramid, corners with two equivalent ClRb3Cu2 trigonal bipyramids, an edgeedge with one ClRb4Cu square pyramid, and an edgeedge with one ClRb3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–42°. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and two Cu+1.28+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu+1.28+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co8Cu7(MoO4)12 by Materials Project

Co8Cu7(MoO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Mo–O bond distances ranging from 1.79–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–60°. There is two shorter (1.79 Å) and two longer (1.85 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.86 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. There are seven inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.62 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.62 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.24 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.11–2.26 Å. In the seventh Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.10–2.28 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu+1.14+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(CuO2)6 by Materials Project

Ca5(CuO2)6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.41 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.57 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.83 Å. There are eight inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.90 Å) and three longer (1.91 Å) Cu–O bond length. In the seventh Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. In the eighth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded to three Ca2+ and two Cu+2.33+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with three OCa3Cu2 square pyramids, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa2Cu2 trigonal pyramids that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded to three Ca2+ and two Cu+2.33+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with three OCa3Cu2 square pyramids, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa2Cu2 trigonal pyramids that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa3Cu2 square pyramids that share corners with three OCa3Cu2 trigonal bipyramids, a cornercorner with one OCa2Cu2 trigonal pyramid, edges with two OCa3Cu2 square pyramids, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Cu+2.33+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa3Cu2 square pyramids that share corners with three OCa3Cu2 trigonal bipyramids, a cornercorner with one OCa2Cu2 trigonal pyramid, edges with two OCa3Cu2 square pyramids, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Cu+2.33+ atoms.

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