Materials Data on Yb5(PrS4)3 by Materials Project

Abstract

Yb5(PrS4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent SYb3Pr2S octahedra, corners with three YbS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Yb–S bond distances ranging from 2.69–3.11 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 YbS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Yb–S bond distances ranging from 2.69–3.09 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Yb–S bond distances ranging from 2.61–3.20 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Yb–S bond distances ranging from 2.60–3.19 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.07 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.06 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.07 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.76–3.11 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three Pr3+ atoms. In the second S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 trigonal bipyramids that share corners with four SYb3Pr2S octahedra, corners with five SYb3Pr tetrahedra, an edgeedge with one SYb3Pr2S octahedra, edges with three SYb2Pr2 tetrahedra, and edges with two equivalent SPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–56°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Pr3+, and one S2- atom. The S–S bond length is 2.11 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Pr3+, and one S2- atom. The S–S bond length is 2.12 Å. In the fifth S2- site, S2- is bonded to three Yb3+, two equivalent Pr3+, and one S2- atom to form distorted SYb3Pr2S octahedra that share corners with two equivalent YbS6 octahedra, corners with five SYb4 tetrahedra, corners with two equivalent SPr5 trigonal bipyramids, edges with four SYb3Pr2S octahedra, and edges with three SYb2Pr2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the sixth S2- site, S2- is bonded to three Yb3+, two equivalent Pr3+, and one S2- atom to form distorted SYb3Pr2S octahedra that share corners with two equivalent YbS6 octahedra, corners with five SYb4 tetrahedra, corners with two equivalent SPr5 trigonal bipyramids, edges with four SYb3Pr2S octahedra, edges with three SYb2Pr2 tetrahedra, and an edgeedge with one SPr5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. In the seventh S2- site, S2- is bonded to three Yb3+ and one Pr3+ atom to form distorted SYb3Pr tetrahedra that share corners with eight SYb3Pr tetrahedra, corners with two equivalent SPr5 trigonal bipyramids, and edges with two equivalent SYb2Pr2 tetrahedra. In the eighth S2- site, S2- is bonded to two Yb3+ and two equivalent Pr3+ atoms to form distorted SYb2Pr2 tetrahedra that share corners with eight SYb2Pr2 tetrahedra, corners with two equivalent SPr5 trigonal bipyramids, edges with two equivalent SYb3Pr tetrahedra, and an edgeedge with one SPr5 trigonal bipyramid. In the ninth S2- site, S2- is bonded to four Yb3+ atoms to form SYb4 tetrahedra that share corners with three SYb3Pr2S octahedra, corners with seven SYb3Pr tetrahedra, and edges with two equivalent SYb4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–89°. In the tenth S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 tetrahedra that share corners with three SYb3Pr2S octahedra, corners with seven SYb3Pr tetrahedra, and edges with two equivalent SYb4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–87°. In the eleventh S2- site, S2- is bonded to two equivalent Yb3+ and two Pr3+ atoms to form distorted SYb2Pr2 tetrahedra that share corners with two equivalent SYb3Pr2S octahedra, corners with seven SYb3Pr tetrahedra, edges with three SYb3Pr2S octahedra, and edges with two equivalent SPr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the twelfth S2- site, S2- is bonded to three Yb3+ and one Pr3+ atom to form distorted SYb3Pr tetrahedra that share corners with two equivalent SYb3Pr2S octahedra, corners with seven SYb3Pr tetrahedra, a cornercorner with one SPr5 trigonal bipyramid, and edges with three SYb3Pr2S octahedra. The corner-sharing octahedral tilt angles are 13°.