DOI: 10.17188/1725147
title: Materials Data on Cs4Ge5(PbS4)4 by Materials Project

description: Cs4Ge5(PbS4)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–4.17 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.30 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share corners with two equivalent GeS4 tetrahedra, edges with two equivalent PbS6 octahedra, and edges with two equivalent GeS4 tetrahedra. There are a spread of Pb–S bond distances ranging from 2.83–3.53 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent GeS4 tetrahedra, edges with three PbS6 octahedra, and edges with two equivalent GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Pb–S bond distances ranging from 2.92–3.24 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent GeS4 tetrahedra, edges with three PbS6 octahedra, and edges with two equivalent GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Pb–S bond distances ranging from 2.81–3.55 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one PbS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ge–S bond distances ranging from 2.18–2.31 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent PbS6 octahedra and edges with two equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Ge–S bond distances ranging from 2.21–2.28 Å. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one PbS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Ge–S bond distances ranging from 2.19–2.28 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two Ge4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pb2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, two Pb2+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two Pb2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two Pb2+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to three Cs1+ and two Ge4+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, two equivalent Pb2+, and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Pb2+, and one Ge4+ atom.