Materials Data on Ba2Ho2CuPtO8 by Materials Project

Abstract

Ba2Ho2PtCuO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.25 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 a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five HoO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.29–2.42 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ho–O bond distances ranging from 2.25–2.45 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent HoO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two HoO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.11 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent HoO7 pentagonal bipyramids, and edges with three HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 2.00–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Ho3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3HoCuPt octahedra. The corner-sharing octahedra tilt angles range from 55–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Ho3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Ho3+, and one Pt5+ atom to form a mixture of distorted corner and face-sharing OBa3Ho2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Ho3+, and one Pt5+ atom.