Materials Data on Cu2Bi4Pb2S9 by Materials Project

Abstract

Cu2Pb2Bi4S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 BiS6 octahedra and corners with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. There are one shorter (2.31 Å) and three longer (2.38 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.34–2.43 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.23 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.32 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with two equivalent CuS4 tetrahedra, edges with four BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.74–3.03 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.48 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share a cornercorner with one CuS4 tetrahedra and edges with four BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.74–3.05 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.44 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and two Bi3+ atoms. In the second S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and five Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, three equivalent Pb2+, and two equivalent Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three equivalent Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the ninth S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids.