Materials Data on Pr4(ErS2)11 by Materials Project

Abstract

Pr4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Er–S bond distances ranging from 2.69–2.87 Å. In the second Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.64–2.76 Å. In the third Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Er–S bond distances ranging from 2.65–2.79 Å. In the fourth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fifth Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å. In the sixth Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Er–S bond lengths are 2.72 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.05 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.47 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 trigonal bipyramids that share corners with four SPr2Er3 trigonal bipyramids, corners with two SPrEr3 trigonal pyramids, edges with six SPr2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Er and one Pr atom. In the fourth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 trigonal bipyramids that share corners with six SPr2Er3 trigonal bipyramids, corners with two equivalent SPrEr3 trigonal pyramids, edges with two equivalent SPr2Er3 square pyramids, edges with four SPr2Er3 trigonal bipyramids, and an edgeedge with one SPrEr3 trigonal pyramid. In the fifth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 square pyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr3Er2 trigonal bipyramids, edges with three SPr2Er3 square pyramids, edges with three SPr2Er3 trigonal bipyramids, and edges with two equivalent SPrEr3 trigonal pyramids. In the sixth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 square pyramids that share corners with four SPr2Er3 square pyramids, corners with two equivalent SPr3Er2 trigonal bipyramids, corners with two equivalent SPrEr3 trigonal pyramids, edges with four SPr2Er3 square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Er and three Pr atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with four SPr2Er3 square pyramids, corners with two equivalent SPr2Er3 trigonal bipyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SPr2Er3 square pyramids, edges with six SPr2Er3 trigonal bipyramids, and edges with three SPrEr3 trigonal pyramids. In the eighth S site, S is bonded to three Er and one Pr atom to form SPrEr3 trigonal pyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr2Er3 trigonal bipyramids, corners with five SPrEr3 trigonal pyramids, edges with two equivalent SPr2Er3 square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the tenth S site, S is bonded to four Er atoms to form distorted SEr4 trigonal pyramids that share corners with five SPr2Er3 trigonal bipyramids, corners with five SPrEr3 trigonal pyramids, edges with three SPr2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Er and three Pr atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr2Er3 trigonal bipyramids, a cornercorner with one SPrEr3 trigonal pyramid, edges with two equivalent SPr2Er3 square pyramids, and edges with six SPr2Er3 trigonal bipyramids.