DOI: 10.17188/1655154
title: Materials Data on Pr2MgS4 by Materials Project

description: MgPr2S4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent PrS6 octahedra, and corners with six PrS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Mg–S bond distances ranging from 2.42–2.52 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share a cornercorner with one MgS4 tetrahedra, corners with three PrS5 trigonal bipyramids, edges with two equivalent MgS6 octahedra, and edges with four equivalent PrS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.73–3.05 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five S2- atoms to form distorted PrS5 trigonal bipyramids that share a cornercorner with one PrS6 octahedra, corners with two equivalent MgS6 octahedra, corners with three equivalent MgS4 tetrahedra, corners with two equivalent PrS5 trigonal bipyramids, and an edgeedge with one PrS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Pr–S bond distances ranging from 2.68–3.14 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted PrS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with three PrS5 trigonal bipyramids, edges with two equivalent PrS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Pr–S bond distances ranging from 2.90–2.98 Å. In the third Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pr–S bond distances ranging from 2.67–3.15 Å. In the fourth Pr3+ site, Pr3+ is bonded to five S2- atoms to form distorted PrS5 trigonal bipyramids that share a cornercorner with one MgS6 octahedra, corners with two equivalent PrS6 octahedra, corners with three equivalent MgS4 tetrahedra, corners with two equivalent PrS5 trigonal bipyramids, and edges with two PrS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Pr–S bond distances ranging from 2.66–3.13 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr2Mg2 tetrahedra. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent Pr3+ atoms to form distorted SPr2Mg2 tetrahedra that share corners with twelve SPr2Mg2 tetrahedra and edges with three SPr3Mg tetrahedra. In the third S2- site, S2- is bonded to one Mg2+ and three Pr3+ atoms to form distorted SPr3Mg tetrahedra that share corners with eight SPr2Mg2 tetrahedra and edges with two SPr3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the fifth S2- site, S2- is bonded to one Mg2+ and three Pr3+ atoms to form distorted SPr3Mg tetrahedra that share corners with eight SPr2Mg2 tetrahedra and edges with two SPr3Mg tetrahedra. In the sixth S2- site, S2- is bonded to one Mg2+ and three Pr3+ atoms to form distorted SPr3Mg tetrahedra that share corners with eight SPr2Mg2 tetrahedra and edges with two SPr3Mg tetrahedra. In the seventh S2- site, S2- is bonded to one Mg2+ and three Pr3+ atoms to form distorted SPr3Mg tetrahedra that share corners with twelve SPr2Mg2 tetrahedra and edges with three SPr3Mg tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two Pr3+ atoms to form SPr2Mg2 tetrahedra that share corners with twelve SPr2Mg2 tetrahedra and edges with three SPr3Mg tetrahedra.