Materials Data on Yb2PrDyS6 by Materials Project

Abstract

PrDyYb2S6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Yb–S bond distances ranging from 2.55–3.09 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent SYb3Pr2S octahedra, corners with three equivalent YbS6 octahedra, and edges with four equivalent YbS6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Yb–S bond distances ranging from 2.65–3.17 Å. Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.64–3.03 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Dy3+ and three equivalent Pr3+ atoms to form distorted SPr3Dy2 trigonal bipyramids that share corners with four equivalent SYb3Pr2S octahedra, corners with five SYb2PrDy tetrahedra, an edgeedge with one SYb3Pr2S octahedra, edges with three SYb2PrDy tetrahedra, and edges with four equivalent SPr3Dy2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–56°. In the second S2- site, S2- is bonded to three equivalent Yb3+, two equivalent Pr3+, and one S2- atom to form distorted SYb3Pr2S octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent SYb2PrDy tetrahedra, corners with four equivalent SPr3Dy2 trigonal bipyramids, corners with three equivalent SYb4 trigonal pyramids, edges with four equivalent SYb3Pr2S octahedra, edges with three equivalent SYb2PrDy tetrahedra, and an edgeedge with one SPr3Dy2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 trigonal pyramids that share corners with three equivalent SYb3Pr2S octahedra, corners with five SYb2PrDy tetrahedra, corners with two equivalent SYb4 trigonal pyramids, and edges with two equivalent SYb4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–89°. In the fourth S2- site, S2- is bonded to two equivalent Yb3+, one Dy3+, and one Pr3+ atom to form distorted SYb2PrDy tetrahedra that share corners with two equivalent SYb3Pr2S octahedra, corners with five SYb2PrDy tetrahedra, a cornercorner with one SPr3Dy2 trigonal bipyramid, corners with two equivalent SYb4 trigonal pyramids, edges with three equivalent SYb3Pr2S octahedra, and edges with two equivalent SPr3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fifth S2- site, S2- is bonded to one Yb3+ and three equivalent Dy3+ atoms to form distorted SYbDy3 tetrahedra that share corners with five SYb2PrDy tetrahedra, corners with four equivalent SPr3Dy2 trigonal bipyramids, corners with three equivalent SYb4 trigonal pyramids, edges with two equivalent SYbDy3 tetrahedra, and an edgeedge with one SPr3Dy2 trigonal bipyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Pr3+, and one S2- atom.