Materials Data on SrHo2CuO5 by Materials Project

SrHo2CuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.10 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five HoO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Ho–O bond distances ranging from 2.27–2.36 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with four equivalent HoO7 pentagonal bipyramids, edges with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one HoO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Ho–O bond distances ranging from 2.31–2.35 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent HoO7 pentagonal bipyramids, edges with three HoO7 pentagonal bipyramids, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Ho3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to three equivalent Sr2+, two Ho3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr3Ho2Cu octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three Ho3+, and one Cu2+ atom.