Materials Data on Pr2MgS4 by Materials Project

MgPr2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six PrS6 octahedra and edges with three PrS6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–S bond distances ranging from 2.42–2.49 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with four equivalent PrS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four PrS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Pr–S bond distances ranging from 2.84–2.90 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with eight PrS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent PrS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Pr–S bond distances ranging from 2.84–2.94 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Pr3+ atoms to form distorted corner-sharing SPr3Mg tetrahedra.