DOI: 10.17188/1284283
title: Materials Data on Sc13Cu13O33 by Materials Project

description: Sc13Cu13O33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Sc3+ sites. In the first 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 2.08–2.18 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 2.08–2.19 Å. In the third 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 2.12–2.34 Å. In the fourth 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 2.08–2.18 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 2.13–2.34 Å. In the sixth 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 2.08–2.18 Å. In the seventh 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. In the eighth 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 2.08–2.18 Å. In the ninth 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 2.07–2.19 Å. In the tenth 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 2.09–2.36 Å. In the eleventh 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 2.09–2.54 Å. In the twelfth 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 2.10–2.52 Å. In the thirteenth 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 2.09–2.43 Å. There are thirteen inequivalent Cu+2.08+ sites. In the first Cu+2.08+ site, Cu+2.08+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–1.87 Å. In the second Cu+2.08+ site, Cu+2.08+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. In the third Cu+2.08+ site, Cu+2.08+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.04 Å. In the fourth Cu+2.08+ site, Cu+2.08+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. In the fifth Cu+2.08+ site, Cu+2.08+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.02 Å. In the sixth Cu+2.08+ site, Cu+2.08+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.02 Å. In the seventh Cu+2.08+ site, Cu+2.08+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. In the eighth Cu+2.08+ site, Cu+2.08+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.86 Å. In the ninth Cu+2.08+ site, Cu+2.08+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Cu–O bond length. In the tenth Cu+2.08+ site, Cu+2.08+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.98 Å. In the eleventh Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.10 Å. In the twelfth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.85–2.26 Å. In the thirteenth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.16 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the second O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the third O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fourth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the fifth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the sixth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ 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 seventh O2- site, O2- is bonded to one Sc3+ and three Cu+2.08+ 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. In the eighth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ 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 tenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Sc3+ and three Cu+2.08+ 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. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fourteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ 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 fifteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to one Sc3+ and three Cu+2.08+ 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. In the eighteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the nineteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ 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 twentieth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the twenty-second O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twenty-third O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to one Sc3+ and three Cu+2.08+ 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. In the twenty-fifth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ 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 twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Cu+2.08+ atoms. In the twenty-eighth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twenty-ninth O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ atom to form a mixture of edge and corner-sharing OSc3Cu tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Cu+2.08+ atoms. In the thirty-first O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ 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 thirty-second O2- site, O2- is bonded to one Sc3+ and three Cu+2.08+ 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. In the thirty-third O2- site, O2- is bonded to three Sc3+ and one Cu+2.08+ 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.