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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2Cu2O5 by Materials Project

Ca2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–78°. There are a spread of Ca–O bond distances ranging from 2.30–2.55 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.48 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with eight OCa3Cu tetrahedra, corners with two equivalent OCa2Cu2 trigonal pyramids, edges with two OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Ca2+ and one Cu3+ atom to form distorted OCa3Cu tetrahedra that share corners with eight OCa3Cu tetrahedra, corners with six OCa2Cu2 trigonal pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with four OCa3Cu tetrahedra, corners with four OCa2Cu2 trigonal pyramids, edges with two OCa3Cu tetrahedra, and edges with two OCa2Cu2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with eight OCa3Cu tetrahedra, corners with two equivalent OCa2Cu2 trigonal pyramids, edges with two OCa3Cu tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Ca2+ and one Cu3+ atom to form distorted OCa3Cu tetrahedra that share corners with eight OCa3Cu tetrahedra, corners with six OCa2Cu2 trigonal pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cu2O5 by Materials Project

Ca2Cu2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.90 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 1.86–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form distorted edge-sharing OCa4Cu2 octahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cu2O5 by Materials Project

Ca2Cu2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.83 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 9°. There is four shorter (1.93 Å) and two longer (2.03 Å) Cu–O bond length. 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 29°. There are a spread of Cu–O bond distances ranging from 1.85–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent OCa4Cu2 octahedra, corners with four equivalent OCa2Cu2 tetrahedra, edges with two equivalent OCa4Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu3+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with eight equivalent OCa4Cu2 octahedra and corners with two equivalent OCa2Cu2 tetrahedra. The corner-sharing octahedra tilt angles range from 23–78°.

36 MATERIALS SCIENCE↗