Results for “Ba-Cu-Er-O-Pt” | Engineering Papers

DOE OSTI2020

Materials Data on Ba3Er2Cu2PtO10 by Materials Project

Ba3Er2PtCu2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (2.75 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.06 Å. Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share edges with two equivalent ErO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.25–2.50 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent ErO7 pentagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.05 Å) Pt–O bond lengths. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, one Er3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OBa3ErCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Er3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Er3+, one Pt6+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba2Er2CuPtO8 by Materials Project

Er2Ba2CuPtO8 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 2.86–3.38 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 2.65–3.24 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five ErO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.28–2.41 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Er–O bond distances ranging from 2.24–2.45 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two ErO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.10 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 ErO7 pentagonal bipyramids, and edges with three ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Er3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing OBa3ErCuPt 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 Er3+, 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 Er3+, and one Pt5+ atom to form a mixture of distorted face and corner-sharing OBa3Er2Pt 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 Er3+, and one Pt5+ atom.

36 MATERIALS SCIENCE↗