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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho2Cu2O5 by Materials Project

Ho2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Ho–O bond distances ranging from 2.23–2.31 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Ho–O bond distances ranging from 2.22–2.31 Å. There are two 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 1.94–2.02 Å. In the second 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Cu2+ atom to form distorted OHo3Cu tetrahedra that share corners with six OHo3Cu tetrahedra, corners with six OHo2Cu2 trigonal pyramids, and an edgeedge with one OHo2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Ho3+ and one Cu2+ atom to form OHo3Cu tetrahedra that share corners with six OHo3Cu tetrahedra, corners with six OHo2Cu2 trigonal pyramids, and an edgeedge with one OHo2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two Cu2+ atoms to form distorted OHo2Cu2 trigonal pyramids that share corners with six OHo3Cu tetrahedra, corners with two equivalent OHo2Cu2 trigonal pyramids, an edgeedge with one OHo3Cu tetrahedra, and an edgeedge with one OHo2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ho3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ho3+ and two Cu2+ atoms to form OHo2Cu2 trigonal pyramids that share corners with six OHo3Cu tetrahedra, corners with two equivalent OHo2Cu2 trigonal pyramids, an edgeedge with one OHo3Cu tetrahedra, and an edgeedge with one OHo2Cu2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2CuO4 by Materials Project

Ho2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.62 Å) Ho–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ho3+ and two equivalent Cu2+ atoms to form distorted OHo4Cu2 octahedra that share corners with two equivalent OHo4Cu2 octahedra, corners with twelve equivalent OHo4 tetrahedra, edges with two equivalent OHo4Cu2 octahedra, edges with two equivalent OHo4 tetrahedra, and faces with four equivalent OHo4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form OHo4 tetrahedra that share corners with twelve equivalent OHo4Cu2 octahedra, corners with four equivalent OHo4 tetrahedra, edges with two equivalent OHo4Cu2 octahedra, and edges with four equivalent OHo4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(CuO2)2 by Materials Project

Ho(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Ho–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Ho3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OHo2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCuO3 by Materials Project

HoCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho3+ is bonded to twelve equivalent O2- atoms to form HoO12 cuboctahedra that share corners with twelve equivalent HoO12 cuboctahedra, faces with six equivalent HoO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Ho–O bond lengths are 2.66 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent HoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to four equivalent Ho3+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCuO2 by Materials Project

HoCuO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing HoO6 octahedra. All Ho–O bond lengths are 2.29 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to three equivalent Ho3+ and one Cu1+ atom to form a mixture of edge and corner-sharing OHo3Cu tetrahedra.

36 MATERIALS SCIENCE↗