Materials Data on Pr2ThS5 by Materials Project

Abstract

ThPr2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.73–2.92 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.12 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Pr3+ atoms to form distorted SPr2Th2 trigonal pyramids that share corners with six SPr4Th square pyramids, corners with two equivalent SPr4Th trigonal bipyramids, corners with six equivalent SPr2Th2 trigonal pyramids, edges with three SPr4Th square pyramids, edges with two equivalent SPr4Th trigonal bipyramids, and an edgeedge with one SPr2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent Pr3+ atoms to form distorted SPr4Th trigonal bipyramids that share corners with six SPr4Th square pyramids, corners with four equivalent SPr4Th trigonal bipyramids, corners with four equivalent SPr2Th2 trigonal pyramids, edges with six SPr4Th square pyramids, and edges with four equivalent SPr2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent Pr3+ atoms to form SPr4Th square pyramids that share corners with four equivalent SPr4Th square pyramids, corners with five equivalent SPr4Th trigonal bipyramids, corners with eight equivalent SPr2Th2 trigonal pyramids, edges with three SPr4Th square pyramids, edges with two equivalent SPr4Th trigonal bipyramids, edges with two equivalent SPr2Th2 trigonal pyramids, and a faceface with one SPr4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent Pr3+ atoms to form distorted SPr4Th square pyramids that share corners with eight SPr4Th square pyramids, a cornercorner with one SPr4Th trigonal bipyramid, corners with four equivalent SPr2Th2 trigonal pyramids, an edgeedge with one SPr4Th square pyramid, edges with four equivalent SPr4Th trigonal bipyramids, edges with four equivalent SPr2Th2 trigonal pyramids, and a faceface with one SPr4Th square pyramid.