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All sourcesNASA NTRSDOE OSTI
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 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 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↗