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DOE OSTI2020

Materials Data on Mg(CuO2)2 by Materials Project

MgCu2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is three shorter (1.98 Å) and one longer (2.01 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Mg–O bond distances ranging from 1.98–2.03 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.08 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.09 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.07 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–O bond lengths are 1.93 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the fifth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Cu–O bond distances ranging from 1.89–1.98 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.04 Å. In the eighth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is one shorter (1.91 Å) and three longer (1.94 Å) Cu–O bond length. In the ninth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. In the tenth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.92 Å) and one longer (1.99 Å) Cu–O bond length. In the eleventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There is four shorter (1.96 Å) and two longer (2.03 Å) Cu–O bond length. In the twelfth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded to two Mg2+ and two equivalent Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cu3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form distorted OMg2Cu2 trigonal pyramids that share corners with three OMg2Cu2 trigonal pyramids and edges with two OMgCu3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form distorted corner-sharing OMgCu3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMgCu3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Cu3+ atoms to form distorted corner-sharing OMg2Cu2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CuO2)2 by Materials Project

MgCu2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Mg–O bond distances ranging from 1.98–2.03 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are four shorter (2.05 Å) and two longer (2.08 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. There are twelve inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.04 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.04 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.04 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.09 Å. In the ninth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.91 Å) and three longer (1.93 Å) Cu–O bond length. In the tenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.10 Å. In the eleventh Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cu–O bond distances ranging from 1.92–1.99 Å. In the twelfth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cu–O bond distances ranging from 1.90–1.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the third O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMgCu3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the ninth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form distorted corner-sharing OMg2Cu2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twentieth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cu3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CuO2)2 by Materials Project

MgCu2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.04 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.14 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form distorted corner-sharing OMgCu3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CuO2)2 by Materials Project

MgCu2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.38 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.42 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.43 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.20–2.40 Å. There are eight inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.05 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.07 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.89–2.06 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.06 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Cu–O bond distances ranging from 1.90–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the sixth O2- site, O2- is bonded to two Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the twelfth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y(CuO2)3 by Materials Project

YBa2Cu3O6 crystallizes in the orthorhombic Pmm2 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 2.76–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.76 Å) and two longer (3.19 Å) Ba–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.50 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.09 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2(CuO2)3 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 Ca4(CuO2)5 by Materials Project

Ca4Cu5O10 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 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 2.36–2.42 Å. There are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.87 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.95 Å) and one longer (1.96 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cu+2.40+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.40+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.40+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cu+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(CuO2)2 by Materials Project

Li3Cu2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share edges with two equivalent LiO5 square pyramids and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.32 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 (1.90 Å) and two longer (1.91 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 (1.90 Å) and two longer (1.91 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form OLi3Cu2 square pyramids that share corners with three equivalent OLi4Cu2 octahedra, corners with six OLi3Cu2 trigonal bipyramids, edges with two equivalent OLi3Cu2 square pyramids, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–77°. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi3Cu2 square pyramids, a cornercorner with one OLi3Cu2 trigonal bipyramid, edges with three equivalent OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and edges with two equivalent OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share corners with four equivalent OLi3Cu2 square pyramids, a cornercorner with one OLi3Cu2 trigonal bipyramid, edges with two equivalent OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and edges with two equivalent OLi3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Cu+2.50+ atoms to form distorted OLi4Cu2 octahedra that share corners with three equivalent OLi3Cu2 square pyramids, corners with two equivalent OLi3Cu2 trigonal bipyramids, edges with two equivalent OLi4Cu2 octahedra, and edges with five OLi3Cu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CuO2)2 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 Li3Cr(CuO2)4 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 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 Ba2Pr(CuO2)3 by Materials Project

PrBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.84 Å) and four longer (2.93 Å) Ba–O bond lengths. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.51 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.61 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Pr(CuO2)3 by Materials Project

PrBa2Cu3O6 crystallizes in the tetragonal P-4m2 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 (2.79 Å) and four longer (2.81 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.81 Å) Ba–O bond lengths. Pr3+ is bonded to four equivalent O2- atoms to form corner-sharing PrO4 tetrahedra. All Pr–O bond lengths are 2.29 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (2.13 Å) Cu–O bond length. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are four shorter (1.92 Å) and two longer (2.76 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+1.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Cu+1.67+ atoms to form corner-sharing OPr2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Co(CuO2)4 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 Zn(CuO2)2 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 Al(CuO2)2 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 Co(CuO2)4 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 Co(CuO2)4 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↗