Materials Data on Sc2Cu2O5 by Materials Project

Abstract

Sc2Cu2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.14–2.42 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.19 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.05 Å. In the second Cu2+ site, Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the second O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the third O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with four equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fourth O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fifth O2- site, O2- is bonded to one Sc3+ and three Cu2+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra.