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DOE OSTI2020

Materials Data on Sc2Cu2O5 by Materials Project

Sc2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five equivalent ScO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with two equivalent ScO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five equivalent ScO6 octahedra, a cornercorner with one CuO5 square pyramid, edges with two equivalent ScO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three ScO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with six OSc3Cu tetrahedra, corners with six OSc2Cu2 trigonal pyramids, and an edgeedge with one OSc2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with six OSc3Cu tetrahedra, corners with six OSc2Cu2 trigonal pyramids, and an edgeedge with one OSc2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two Cu2+ atoms to form distorted OSc2Cu2 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OSc2Cu2 trigonal pyramids, an edgeedge with one OSc3Cu tetrahedra, and an edgeedge with one OSc2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sc3+ and four Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and two Cu2+ atoms to form OSc2Cu2 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OSc2Cu2 trigonal pyramids, an edgeedge with one OSc3Cu tetrahedra, and an edgeedge with one OSc2Cu2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCuO2 by Materials Project

CuScO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.13 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to three equivalent Sc3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCuO2 by Materials Project

CuScO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.13 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to three equivalent Sc3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc14Cu14O37 by Materials Project

Sc14Cu14O37 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.19 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.14–2.37 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share edges with two equivalent ScO6 octahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.05–2.19 Å. In the fifth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with two equivalent ScO6 octahedra and edges with four ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.31 Å. In the sixth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with two equivalent ScO6 octahedra and edges with four ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.29 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share edges with four ScO6 octahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.05–2.21 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.20 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.34 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.53 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.49 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.50 Å. In the thirteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.53 Å. In the fourteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.43 Å. There are fourteen inequivalent Cu+2.29+ sites. In the first Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.88 Å. In the second Cu+2.29+ site, Cu+2.29+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. In the third Cu+2.29+ site, Cu+2.29+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.06 Å. In the fourth Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the fifth Cu+2.29+ site, Cu+2.29+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the sixth Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.93 Å. In the seventh Cu+2.29+ site, Cu+2.29+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.92 Å. In the eighth Cu+2.29+ site, Cu+2.29+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the ninth Cu+2.29+ site, Cu+2.29+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.96 Å. In the tenth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.09 Å. In the eleventh Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.14 Å. In the twelfth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.18 Å. In the thirteenth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.86–2.21 Å. In the fourteenth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.84–2.30 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the second O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the third O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fourth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the fifth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the sixth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the eighth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fourteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the nineteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the twentieth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twenty-third O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Cu+2.29+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of edge and corner-sharing OSc3Cu tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Cu+2.29+ atoms. In the twenty-ninth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the thirtieth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of edge and corner-sharing OSc3Cu tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Cu+2.29+ atoms. In the thirty-second O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Cu5O13 by Materials Project

Sc5Cu5O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with three ScO6 octahedra and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.14–2.33 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share edges with two equivalent ScO6 octahedra and edges with three ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share edges with two equivalent ScO6 octahedra and edges with three ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.12–2.16 Å. In the fourth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with three ScO6 octahedra and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.13–2.27 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.35 Å. There are five inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the third 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 1.87–2.03 Å. In the fourth 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 1.87–1.90 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.97 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sc3+ and three Cu+2.20+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the second O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with four OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the third O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two OScCu3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the sixth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the eighth O2- site, O2- is bonded to one Sc3+ and three Cu+2.20+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Sc3+ and three Cu+2.20+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and edges with two OScCu3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(CuO2)2 by Materials Project

Sc(CuO2)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Sc–O bond lengths are 2.02 Å. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(CuO2)2 by Materials Project

Sc(CuO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.23–2.31 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ 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. In the second Cu+2.50+ site, Cu+2.50+ 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSc2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSc2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCuO3 by Materials Project

ScCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent O2- atoms to form ScO12 cuboctahedra that share corners with twelve equivalent ScO12 cuboctahedra, faces with six equivalent ScO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Sc–O bond lengths are 2.64 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent ScO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.86 Å. O2- is bonded in a distorted linear geometry to four equivalent Sc3+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Cu2O5 by Materials Project

Sc2Cu2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.14–2.42 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.19 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.05 Å. In the second Cu2+ site, Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the second O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the third O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with four equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fourth O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fifth O2- site, O2- is bonded to one Sc3+ and three Cu2+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra.

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