Materials Data on Pr7(S2Cl3)3 by Materials Project

Pr7(S2Cl3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing PrS4Cl3 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.80–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 2.80–3.06 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Pr–S bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.86–3.04 Å. In the third Pr3+ site, Pr3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing PrS4Cl3 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.00 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.85 Å) and two longer (2.95 Å) Pr–S bond lengths. There are two shorter (2.93 Å) and two longer (3.23 Å) Pr–Cl bond lengths. There are three 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 to four Pr3+ atoms to form distorted SPr4 tetrahedra that share corners with two equivalent SPr4 tetrahedra, corners with two equivalent ClPr4 tetrahedra, an edgeedge with one ClPr4 tetrahedra, and edges with three SPr4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Pr3+ atoms to form distorted ClPr4 tetrahedra that share corners with four equivalent SPr4 tetrahedra, edges with two equivalent SPr4 tetrahedra, and edges with two equivalent ClPr4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.