Materials Data on Pr2MgS4 by Materials Project

Abstract

MgPr2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four PrS6 octahedra, edges with four PrS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mg–S bond distances ranging from 2.51–2.67 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 three equivalent PrS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six PrS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Pr–S bond distances ranging from 2.80–2.95 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with three equivalent PrS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four PrS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Pr–S bond distances ranging from 2.74–3.00 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SPr2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Pr3+ atoms to form SPr3Mg2 square pyramids that share corners with two equivalent SPr2Mg3 square pyramids and edges with five SPr3Mg2 square pyramids.