Materials Data on Cs3Pb4Au by Materials Project

Abstract

Cs3AuPb4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to one Au and eight Pb atoms. The Cs–Au bond length is 3.70 Å. There are a spread of Cs–Pb bond distances ranging from 3.97–4.38 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Au and eight Pb atoms. Both Cs–Au bond lengths are 3.89 Å. There are a spread of Cs–Pb bond distances ranging from 4.05–4.39 Å. Au is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. All Au–Pb bond lengths are 2.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. There are two shorter (3.12 Å) and one longer (3.30 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. The Pb–Pb bond length is 3.28 Å.