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DOE OSTI2020

Materials Data on Ba2(CuO2)3 by Materials Project

Ba2Cu3O6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.83 Å) Ba–O bond lengths. 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 2.84–3.04 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.87 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCu3O4 by Materials Project

BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- atoms to form distorted face-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Cu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCu3O4 by Materials Project

BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted linear geometry to two equivalent Cu2+ and eight equivalent O2- atoms. Both Ba–Cu bond lengths are 2.68 Å. All Ba–O bond lengths are 3.31 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing CuBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuO2 by Materials Project

BaCuO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.79 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(CuO2)3 by Materials Project

Ba2Cu3O6 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. All Ba–O bond lengths are 2.62 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.88 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.87 Å) and three longer (1.88 Å) Cu–O bond length. In the third Cu+2.67+ site, Cu+2.67+ 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 fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(CuO)2 by Materials Project

BaCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.66 Å) and four longer (2.90 Å) Ba–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Ba2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OBa3Cu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuO2 by Materials Project

BaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.70–3.09 Å. In the second 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 2.70–3.09 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.09 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Cu8O19 by Materials Project

Ba8Cu8O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.71–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.09 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 2.77–2.98 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 2.69–2.99 Å. In the fifth 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 2.78–3.26 Å. In the sixth Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with four CuO5 square pyramids, a cornercorner with one CuO4 tetrahedra, an edgeedge with one CuO5 square pyramid, an edgeedge with one CuO4 tetrahedra, and a faceface with one CuO5 square pyramid. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. In the seventh 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 2.70–2.92 Å. In the eighth 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. There are eight inequivalent Cu+2.75+ sites. In the first Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, an edgeedge with one CuO5 square pyramid, and a faceface with one BaO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.83–2.22 Å. In the second Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BaO8 hexagonal bipyramid, corners with three CuO5 square pyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.84–2.16 Å. In the third Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent BaO8 hexagonal bipyramids and corners with three CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.84–2.20 Å. In the fourth Cu+2.75+ site, Cu+2.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.93 Å. In the fifth Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BaO8 hexagonal bipyramid, corners with three CuO5 square pyramids, and an edgeedge with one CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.18 Å. In the sixth Cu+2.75+ site, Cu+2.75+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with two equivalent CuO5 square pyramids, an edgeedge with one BaO8 hexagonal bipyramid, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the seventh Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with two equivalent CuO4 tetrahedra, an edgeedge with one BaO8 hexagonal bipyramid, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.19 Å. In the eighth Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.85–2.17 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Cu+2.75+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two Cu+2.75+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Cu+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Cu+2.75+ atoms. In the nineteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.75+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Cu5O17 by Materials Project

Ba10Cu5O17 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 to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with two equivalent BaO7 pentagonal bipyramids, a cornercorner with one CuO5 square pyramid, an edgeedge with one BaO7 pentagonal bipyramid, and edges with two equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.67–2.90 Å. In the second 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 2.70–2.98 Å. In the third 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 2.71–2.98 Å. In the fourth 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. 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 2.72–2.99 Å. There are three inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids and edges with two equivalent BaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.39 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BaO7 pentagonal bipyramid and corners with three CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.08 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Cu–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Cu+2.80+ atom to form distorted OBa5Cu octahedra that share corners with twelve OBa5Cu octahedra and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu+2.80+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu+2.80+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu+2.80+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu+2.80+ atoms to form distorted OBa4Cu2 octahedra that share corners with three equivalent OBa5Cu octahedra and faces with four OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Cu+2.80+ atoms to form distorted OBa4Cu2 octahedra that share corners with five OBa5Cu octahedra, edges with two OBa4Cu2 octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.80+ atoms to form OBa4Cu2 octahedra that share corners with four OBa5Cu octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Cu+2.80+ atoms to form distorted OBa4Cu2 octahedra that share corners with four OBa5Cu octahedra, edges with two OBa4Cu2 octahedra, and faces with three OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cu2O5 by Materials Project

Ba2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.87 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ 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 second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Cu2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CuO3 by Materials Project

Ba2CuO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.72–2.84 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.09 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form OBa4Cu2 octahedra that share corners with fourteen OBa4Cu2 octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with four equivalent OBa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Cu2+ atom to form distorted OBa5Cu octahedra that share corners with eleven OBa4Cu2 octahedra, edges with eight equivalent OBa5Cu octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuO2 by Materials Project

BaCuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Cu2+ atom to form distorted OBa5Cu octahedra that share corners with four equivalent OBa5Cu octahedra, corners with seven equivalent OBa2Cu3 trigonal bipyramids, edges with eight equivalent OBa5Cu octahedra, and faces with two equivalent OBa2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with seven equivalent OBa5Cu octahedra, corners with four equivalent OBa2Cu3 trigonal bipyramids, edges with two equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCu4O7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuO3 by Materials Project

BaCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Ba–O bond lengths are 2.83 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.00 Å. O is bonded to four equivalent Ba and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cu2O5 by Materials Project

Ba2Cu2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 2.73–3.27 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 2.73–3.27 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 2.01–2.46 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 2.01–2.46 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–O bond distances ranging from 1.83–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(CuO2)3 by Materials Project

Ba2Cu3O6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.80 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.86 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.73 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.85 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Cu+2.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuO6 by Materials Project

(BaCuO4)4(Ba2Cu2O9)2(O2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of seven hydrogen peroxide molecules; one Ba2Cu2O9 sheet oriented in the (0, 0, 1) direction; and one BaCuO4 sheet oriented in the (0, 0, 1) direction. In the Ba2Cu2O9 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.82 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.49 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.22 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.90 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.81 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–2.03 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.97 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.90 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. The O–O bond length is 1.38 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a single-bond geometry to one Ba and one Cu atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the BaCuO4 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.95 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.25 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.84 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.76–1.92 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.83 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the ninth O site, O is bonded in a single-bond geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.35 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CuO6 by Materials Project

Ba2CuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.29 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share faces with eight equivalent BaO12 cuboctahedra. There is four shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom.

36 MATERIALS SCIENCE↗