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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaTi4(CuO4)3 by Materials Project

CaCu3Ti4O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are six shorter (2.61 Å) and six longer (2.62 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are six shorter (2.61 Å) and six longer (2.62 Å) Ca–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ti–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. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi4(CuO4)3 by Materials Project

CaCu3Ti4O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CuO12 cuboctahedra, faces with six equivalent CuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Ca–O bond lengths are 2.70 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 1.93 Å. Cu2+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent CuO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent CuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.77 Å) Cu–O bond lengths. O2- is bonded in a distorted linear geometry to one Ca2+, two equivalent Ti4+, and three equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on CaTiCuO4 by Materials Project

CaTiCuO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.82 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 1.83–2.32 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (1.99 Å) and two longer (2.57 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Ti4+ and four equivalent Cu2+ atoms to form OTiCu4 square pyramids that share corners with four equivalent OTiCu4 square pyramids, corners with four equivalent OCa2Ti2Cu trigonal bipyramids, edges with four equivalent OTiCu4 square pyramids, and edges with four equivalent OCa2Ti2Cu trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Ti4+, and one Cu2+ atom to form distorted OCa2Ti2Cu trigonal bipyramids that share corners with two equivalent OTiCu4 square pyramids, corners with five equivalent OCa2Ti2Cu trigonal bipyramids, edges with two equivalent OTiCu4 square pyramids, and edges with four equivalent OCa2Ti2Cu trigonal bipyramids.

36 MATERIALS SCIENCE↗