Materials Data on Y5Pb4 by Materials Project

Abstract

Y5Pb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Y sites. In the first Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.49–3.68 Å. In the second Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the third Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the fourth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.82 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the sixth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the seventh Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.50–3.69 Å. In the eighth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.44–3.64 Å. In the ninth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the tenth Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.49–3.69 Å. In the eleventh Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the twelfth Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.50–3.69 Å. In the thirteenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.82 Å. In the fourteenth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.44–3.64 Å. In the fifteenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the sixteenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the seventeenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the eighteenth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the nineteenth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the twentieth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.65 Å. There are sixteen inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.31 Å. In the second Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.32 Å. In the fourth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the fifth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the sixth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. In the seventh Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.31 Å. In the eighth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. In the ninth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the tenth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the eleventh Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.32 Å. In the twelfth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the thirteenth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the fourteenth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. In the fifteenth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the sixteenth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom.