Materials Data on Ni3(PbS)2 by Materials Project

Abstract

Ni3Pb2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Pb and two equivalent S atoms. There are two shorter (2.82 Å) and two longer (2.84 Å) Ni–Pb bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing PbNi6S2 hexagonal bipyramids. Both Pb–S bond lengths are 3.16 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.