Materials Data on Pr3AsS5Cl2 by Materials Project

Abstract

Pr3AsS5Cl2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.13 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.21 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.04 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.32 Å. In the third Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.82–3.05 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one As3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pr3+ atoms.