DOI: 10.17188/1263248
title: Materials Data on Y4Cu7O16 by Materials Project

description: Y4Cu7O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.47 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.50 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. There are nine inequivalent Cu+2.86+ sites. In the first Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.91 Å. In the second Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.89 Å) Cu–O bond length. In the third Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.91 Å. In the fourth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.92 Å. In the fifth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. In the sixth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.91 Å. In the seventh Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. In the eighth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the ninth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.88 Å) Cu–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the second O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the sixth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the eighth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the ninth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the tenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of corner and edge-sharing OY2Cu2 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the sixteenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra.