Materials Data on YCuPbS3 by Materials Project

Abstract

YCuPbS3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Y–S bond distances ranging from 2.74–2.76 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Y–S bond distances ranging from 2.74–2.76 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four YS6 octahedra. There are two shorter (2.32 Å) and two longer (2.42 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four YS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.41 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.04–3.61 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.04–3.61 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Y3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Y3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three Pb2+ atoms.