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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu2Cu2O5 by Materials Project

Lu2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are one shorter (2.18 Å) and five longer (2.24 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of Lu–O bond distances ranging from 2.18–2.25 Å. There are two 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 1.94–2.01 Å. In the second 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 1.94–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Cu2+ atom to form distorted OLu3Cu tetrahedra that share corners with six OLu3Cu tetrahedra, corners with six OLu2Cu2 trigonal pyramids, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Lu3+ and one Cu2+ atom to form distorted OLu3Cu tetrahedra that share corners with six OLu3Cu tetrahedra, corners with six OLu2Cu2 trigonal pyramids, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two Cu2+ atoms to form distorted OLu2Cu2 trigonal pyramids that share corners with six OLu3Cu tetrahedra, corners with two equivalent OLu2Cu2 trigonal pyramids, an edgeedge with one OLu3Cu tetrahedra, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Lu3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Lu3+ and two Cu2+ atoms to form OLu2Cu2 trigonal pyramids that share corners with six OLu3Cu tetrahedra, corners with two equivalent OLu2Cu2 trigonal pyramids, an edgeedge with one OLu3Cu tetrahedra, and an edgeedge with one OLu2Cu2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(CuO2)2 by Materials Project

Lu(CuO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.31–2.34 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OLu2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OLu2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗