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DOE OSTI2020

Materials Data on MgCu2O3 by Materials Project

MgCu2O3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9CuO10 by Materials Project

Mg9CuO10 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 2.09–2.22 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cu5O7 by Materials Project

Mg2Cu5O7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. There are sixteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.66 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.63 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.66 Å. In the seventh Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.63 Å. In the eighth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the ninth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.28 Å. In the tenth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.60 Å. In the twelfth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.28 Å. In the thirteenth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.65 Å. In the fourteenth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.60 Å. In the fifteenth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.66 Å. In the sixteenth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to six Cu2+ atoms. In the eighth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to six Cu2+ atoms. In the twelfth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the thirteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 square pyramids that share corners with six OMg2Cu3 square pyramids and edges with three OMgCu4 square pyramids. In the fourteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the fifteenth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 square pyramids that share corners with six OMg2Cu3 square pyramids and edges with three OMgCu4 square pyramids. In the sixteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the seventeenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the eighteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twentieth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMgCu4 square pyramids. In the twenty-first O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 square pyramids that share corners with six OMgCu4 square pyramids and edges with three OMg2Cu3 square pyramids. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 square pyramids that share corners with six OMgCu4 square pyramids and edges with three OMg2Cu3 square pyramids. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Cu17O24 by Materials Project

Mg7Cu17O24 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. There are seven inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.61 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.60 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.65 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.58 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cu–O bond distances ranging from 2.02–2.28 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu3 square pyramids. In the second O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu3 square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Mg2+ and four Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Mg2+ and five Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the seventh O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu3 square pyramids. In the eighth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu3 square pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+ and four Cu2+ atoms. In the twelfth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMgCu4 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Cu11O15 by Materials Project

Mg4Cu11O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.67 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.64 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.67 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.64 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. In the seventh Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.65 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. In the ninth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. In the tenth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the eleventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.29 Å. In the twelfth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.28 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu3 square pyramids. In the second O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu3 square pyramids. In the third O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu3 square pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 square pyramids that share corners with six OMg2Cu3 square pyramids and edges with three OMgCu4 square pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to six Cu2+ atoms. In the eighth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 square pyramids that share corners with six OMg2Cu3 square pyramids and edges with three OMgCu4 square pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to six Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the fourteenth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 square pyramids that share corners with six OMgCu4 square pyramids and edges with three OMg2Cu3 square pyramids. In the fifteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 square pyramids that share corners with six OMgCu4 square pyramids and edges with three OMg2Cu3 square pyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the eighteenth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 square pyramids that share corners with six OMg2Cu3 square pyramids and edges with three OMgCu4 square pyramids. In the nineteenth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMgCu4 square pyramids. In the twentieth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form a mixture of distorted corner and edge-sharing OMgCu4 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Cu2O9 by Materials Project

Mg7Cu2O9 is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, edges with three CuO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, edges with three CuO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four CuO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four CuO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, corners with four CuO6 octahedra, edges with two CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 2.12–2.16 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 2.13–2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form OMg5Cu octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form OMg5Cu octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to four Mg2+ and two Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Cu11O15 by Materials Project

Mg4Cu11O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two MgO6 octahedra, and edges with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two MgO6 octahedra, and edges with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO5 square pyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.67 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.68 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.03 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.24 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.25 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two MgO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with four MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 26–72°. There are a spread of Cu–O bond distances ranging from 1.90–2.65 Å. In the tenth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.67 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.68 Å. In the twelfth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.67 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the eighth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OMgCu4 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OCu5 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OMgCu4 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form a mixture of corner and edge-sharing OMgCu4 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMgCu4 trigonal bipyramids and edges with three OMg2Cu3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OMgCu4 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the sixteenth O2- site, O2- is bonded to five Cu2+ atoms to form distorted OCu5 trigonal bipyramids that share corners with six OMgCu4 trigonal bipyramids and edges with three OMg2Cu3 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Cu2+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCuO2 by Materials Project

CuOMgO is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.10 Å) and four longer (2.16 Å) Mg–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six equivalent OMg4Cu2 octahedra and edges with twelve OMg2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCuO2 by Materials Project

CuOMgO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, corners with four equivalent MgO5 trigonal bipyramids, corners with four equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There is three shorter (1.96 Å) and one longer (1.99 Å) Mg–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.09 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one MgO4 tetrahedra, edges with two equivalent CuO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Cu2+ atoms to form distorted OMgCu3 tetrahedra that share corners with two equivalent OMgCu3 tetrahedra, corners with four equivalent OMg3Cu2 trigonal bipyramids, and an edgeedge with one OMg3Cu2 trigonal bipyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Cu2+ atoms to form distorted OMg3Cu2 trigonal bipyramids that share corners with four equivalent OMgCu3 tetrahedra, an edgeedge with one OMgCu3 tetrahedra, and edges with two equivalent OMg3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cu2O5 by Materials Project

Mg2Cu2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.45 Å. Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cu3+ atoms to form distorted OMg4Cu2 octahedra that share corners with eight equivalent OMg2Cu2 tetrahedra, corners with four equivalent OMg3Cu2 trigonal bipyramids, edges with two equivalent OMg4Cu2 octahedra, edges with two equivalent OMg2Cu2 tetrahedra, and faces with four equivalent OMg3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Cu3+ atoms to form OMg2Cu2 tetrahedra that share corners with four equivalent OMg4Cu2 octahedra, corners with four equivalent OMg2Cu2 tetrahedra, corners with six equivalent OMg3Cu2 trigonal bipyramids, an edgeedge with one OMg4Cu2 octahedra, and edges with two equivalent OMg3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–59°. In the third O2- site, O2- is bonded to three equivalent Mg2+ and two equivalent Cu3+ atoms to form distorted OMg3Cu2 trigonal bipyramids that share corners with two equivalent OMg4Cu2 octahedra, corners with six equivalent OMg2Cu2 tetrahedra, corners with four equivalent OMg3Cu2 trigonal bipyramids, edges with two equivalent OMg2Cu2 tetrahedra, edges with two equivalent OMg3Cu2 trigonal bipyramids, and faces with two equivalent OMg4Cu2 octahedra. The corner-sharing octahedral tilt angles are 64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CuO2)2 by Materials Project

MgCu2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–O bond lengths are 1.98 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.01 Å. O2- is bonded to one Mg2+ and three equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMgCu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCuO2 by Materials Project

CuOMgO 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 to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one CuO5 square pyramid, edges with seven MgO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one CuO5 square pyramid, edges with seven MgO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.03–2.26 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with seven MgO6 octahedra, and edges with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with seven MgO6 octahedra, and edges with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. There are four 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 1.95–2.01 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three MgO6 octahedra, edges with five MgO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Cu–O bond distances ranging from 1.96–2.46 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three MgO6 octahedra, edges with five MgO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Cu–O bond distances ranging from 1.96–2.46 Å. In the fourth 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 1.95–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form OMgCu4 square pyramids that share a cornercorner with one OMg5Cu octahedra, corners with six OMg3Cu2 square pyramids, edges with two equivalent OMg5Cu octahedra, and edges with four OMgCu4 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three Mg2+ and two equivalent Cu2+ atoms to form OMg3Cu2 square pyramids that share corners with two equivalent OMg5Cu octahedra, corners with five OMgCu4 square pyramids, edges with three OMg5Cu octahedra, and edges with five OMgCu4 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Cu2+ atoms to form distorted OMg3Cu2 square pyramids that share corners with two equivalent OMg5Cu octahedra, corners with five OMgCu4 square pyramids, edges with three OMg5Cu octahedra, and edges with five OMg3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form OMgCu4 square pyramids that share a cornercorner with one OMg5Cu octahedra, corners with six OMg3Cu2 square pyramids, edges with two equivalent OMg5Cu octahedra, and edges with four OMg3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded to three Mg2+ and two equivalent Cu2+ atoms to form distorted OMg3Cu2 square pyramids that share corners with two equivalent OMg5Cu octahedra, corners with seven OMgCu4 square pyramids, edges with three OMg5Cu octahedra, and edges with three OMgCu4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form distorted OMg5Cu octahedra that share corners with five OMgCu4 square pyramids, edges with four OMg5Cu octahedra, and edges with eight OMg3Cu2 square pyramids. In the seventh O2- site, O2- is bonded to three Mg2+ and two equivalent Cu2+ atoms to form distorted OMg3Cu2 square pyramids that share corners with two equivalent OMg5Cu octahedra, corners with seven OMgCu4 square pyramids, edges with three OMg5Cu octahedra, and edges with three OMgCu4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eighth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form distorted OMg5Cu octahedra that share corners with five OMg3Cu2 square pyramids, edges with four OMg5Cu octahedra, and edges with eight OMgCu4 square pyramids.

36 MATERIALS SCIENCE↗
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 MgCuO2 by Materials Project

CuOMgO crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.03 Å) and two longer (2.24 Å) Mg–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.03 Å) and two longer (2.59 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.03 Å) and one longer (2.59 Å) O–Cu bond lengths. In the third O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cu2O5 by Materials Project

Mg2Cu2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. There are two 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 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Cu–O bond distances ranging from 1.91–2.00 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–O bond distances ranging from 1.90–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Cu3+ atoms to form distorted corner-sharing OMg2Cu2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Cu3+ atoms to form distorted corner-sharing OMg2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗