DOI: 10.17188/1677095
title: Materials Data on Y4Cu19Pb by Materials Project

description: Y4Cu19Pb crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to sixteen Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.90–3.08 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to fifteen Cu and one Pb atom. There are a spread of Y–Cu bond distances ranging from 2.84–3.03 Å. The Y–Pb bond length is 3.20 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to thirteen Cu and three equivalent Pb atoms. There are a spread of Y–Cu bond distances ranging from 2.88–3.20 Å. All Y–Pb bond lengths are 3.18 Å. In the fourth Y site, Y is bonded in a 10-coordinate geometry to sixteen Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.88–3.10 Å. There are eleven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four Y and twelve Cu atoms. There are nine shorter (2.91 Å) and three longer (2.97 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four Y and twelve Cu atoms. There are three shorter (2.84 Å) and nine longer (2.95 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four Y and twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.83–3.00 Å. In the fourth Cu site, Cu is bonded to three Y, eight Cu, and one Pb atom to form distorted CuY3Cu8Pb cuboctahedra that share corners with eighteen CuY3Cu8Pb cuboctahedra, edges with six CuY3Cu9 cuboctahedra, and faces with eighteen CuY3Cu8Pb cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.59 Å. The Cu–Pb bond length is 3.08 Å. In the fifth Cu site, Cu is bonded to three Y and nine Cu atoms to form distorted CuY3Cu9 cuboctahedra that share corners with eighteen CuY3Cu8Pb cuboctahedra, edges with six CuY3Cu9 cuboctahedra, and faces with eighteen CuY3Cu8Pb cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.56 Å. In the sixth Cu site, Cu is bonded to three Y and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuY3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.58 Å. In the seventh Cu site, Cu is bonded to three Y, seven Cu, and two equivalent Pb atoms to form CuY3Cu7Pb2 cuboctahedra that share corners with eighteen CuY3Cu8Pb cuboctahedra, edges with six CuY3Cu9 cuboctahedra, and faces with eighteen CuY3Cu8Pb cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.59 Å. Both Cu–Pb bond lengths are 2.98 Å. In the eighth Cu site, Cu is bonded to three equivalent Y and nine Cu atoms to form distorted CuY3Cu9 cuboctahedra that share corners with eighteen CuY3Cu8Pb cuboctahedra, edges with six equivalent CuY3Cu9 cuboctahedra, and faces with eighteen CuY3Cu8Pb cuboctahedra. In the ninth Cu site, Cu is bonded to three equivalent Y and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuY3Cu9 cuboctahedra. In the tenth Cu site, Cu is bonded to three equivalent Y and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuY3Cu9 cuboctahedra. In the eleventh Cu site, Cu is bonded to three equivalent Y, six Cu, and three equivalent Pb atoms to form CuY3Cu6Pb3 cuboctahedra that share corners with eighteen CuY3Cu8Pb cuboctahedra, edges with six equivalent CuY3Cu6Pb3 cuboctahedra, and faces with eighteen CuY3Cu8Pb cuboctahedra. All Cu–Pb bond lengths are 2.98 Å. Pb is bonded in a 12-coordinate geometry to four Y and twelve Cu atoms.