Materials Data on Pr2Si2PbS8 by Materials Project

Abstract

Pr2PbSi2S8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.14 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.21 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.14 Å) Si–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Pr3+, one Pb2+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Pr3+, one Pb2+, and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Pr3+, two equivalent Pb2+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+, one Pb2+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Pr3+, one Pb2+, and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pr3+, one Pb2+, and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Pr3+, one Pb2+, and one Si4+ atom.