Materials Data on Ni3Pb2SeS by Materials Project

Abstract

Ni3Pb2SeS crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Pb, one Se, and one S atom. There are a spread of Ni–Pb bond distances ranging from 2.85–2.88 Å. The Ni–Se bond length is 2.31 Å. The Ni–S bond length is 2.16 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni, one Se, and one S atom to form distorted corner-sharing PbNi6SeS hexagonal bipyramids. The Pb–Se bond length is 3.17 Å. The Pb–S bond length is 3.22 Å. Se is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.