Materials Data on Sc5Cu5O13 by Materials Project

Abstract

Sc5Cu5O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with three ScO6 octahedra and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.14–2.33 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share edges with two equivalent ScO6 octahedra and edges with three ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share edges with two equivalent ScO6 octahedra and edges with three ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.12–2.16 Å. In the fourth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with three ScO6 octahedra and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.13–2.27 Å. In the fifth 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 2.13–2.35 Å. There are five inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.03 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.97 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sc3+ and three Cu+2.20+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the second O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with four OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the third O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two OScCu3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the sixth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ 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 eighth O2- site, O2- is bonded to one Sc3+ and three Cu+2.20+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Sc3+ and three Cu+2.20+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and edges with two OScCu3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid.