Materials Data on As2Pb4S6ICl by Materials Project

Abstract

Pb4As2S6ICl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2-, one I1-, and two equivalent Cl1- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.26 Å. The Pb–I bond length is 3.50 Å. Both Pb–Cl bond lengths are 3.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2-, two equivalent I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.82–3.26 Å. Both Pb–I bond lengths are 3.67 Å. The Pb–Cl bond length is 3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2-, one I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.86–3.53 Å. The Pb–I bond length is 3.14 Å. The Pb–Cl bond length is 3.53 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six S2-, one I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.88–3.55 Å. The Pb–I bond length is 3.68 Å. The Pb–Cl bond length is 2.78 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.28 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Pb2+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. I1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. Cl1- is bonded in a distorted single-bond geometry to five Pb2+ atoms.