Materials Data on Pr6S4N3Cl by Materials Project

Abstract

Pr6N3S4Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Pr–N bond lengths. Both Pr–S bond lengths are 2.76 Å. Both Pr–Cl bond lengths are 3.09 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3- and five S2- atoms. The Pr–N bond length is 2.22 Å. There are a spread of Pr–S bond distances ranging from 2.92–3.04 Å. In the third Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to three equivalent N3- and four S2- atoms. There are one shorter (2.36 Å) and two longer (2.44 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 3.00–3.40 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. There are one shorter (2.27 Å) and one longer (2.38 Å) Pr–N bond lengths. Both Pr–S bond lengths are 2.87 Å. Both Pr–Cl bond lengths are 3.04 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Cl1- atoms. Both Pr–N bond lengths are 2.52 Å. There are two shorter (2.91 Å) and one longer (2.95 Å) Pr–S bond lengths. There are one shorter (3.05 Å) and one longer (3.41 Å) Pr–Cl bond lengths. In the sixth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Pr–N bond lengths are 2.44 Å. There are a spread of Pr–S bond distances ranging from 2.82–3.38 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two equivalent NPr4 tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one NPr4 tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the second N3- site, N3- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing NPr4 tetrahedra. In the third N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two equivalent NPr4 tetrahedra, corners with two equivalent SPr4 trigonal pyramids, edges with two equivalent NPr4 tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with four NPr4 tetrahedra, corners with two equivalent SPr4 trigonal pyramids, and edges with two NPr4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to six Pr3+ atoms. Cl1- is bonded in a 5-coordinate geometry to six Pr3+ atoms.