Materials Data on PrErS3 by Materials Project

Abstract

ErPrS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Er–S bond distances ranging from 2.61–2.78 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Er–S bond distances ranging from 2.64–2.80 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.98 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.71–2.95 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.03 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 2.85–3.34 Å. In the third 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 2.89–2.99 Å. In the fourth 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 2.89–3.14 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Pr3+ atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with six SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with two equivalent SPr2Er2 trigonal pyramids, edges with four SPr4Er square pyramids, edges with four equivalent SPr3Er2 trigonal bipyramids, and an edgeedge with one SPr2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two Pr3+ atoms to form distorted SPr2Er2 trigonal pyramids that share corners with two equivalent SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with six SPr3Er2 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two equivalent SPr4Er square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Pr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Pr3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 trigonal bipyramids that share corners with four equivalent SPr4Er square pyramids, corners with two equivalent SPr4Er trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with five SPr2Er3 trigonal bipyramids, and a faceface with one SPr4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er square pyramids that share corners with two equivalent SPr2Er3 square pyramids, a cornercorner with one SPr2Er2 tetrahedra, corners with six SPr3Er2 trigonal bipyramids, edges with three SPr4Er square pyramids, edges with five SPr3Er2 trigonal bipyramids, and edges with two equivalent SPr2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er2 tetrahedra that share corners with six SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with four SPr3Er2 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, an edgeedge with one SPr4Er square pyramid, and an edgeedge with one SPr4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Pr3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er trigonal bipyramids that share corners with four SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with two equivalent SPr4Er trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two SPr4Er square pyramids, an edgeedge with one SPr2Er2 tetrahedra, edges with two equivalent SPr4Er trigonal bipyramids, and a faceface with one SPr4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er trigonal bipyramids that share corners with four SPr4Er square pyramids, corners with four SPr2Er3 trigonal bipyramids, edges with two SPr4Er square pyramids, edges with three SPr2Er3 trigonal bipyramids, edges with two equivalent SPr2Er2 trigonal pyramids, and a faceface with one SPr4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er square pyramids that share corners with two equivalent SPr2Er2 tetrahedra, corners with eight SPr2Er3 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two equivalent SPr4Er square pyramids, an edgeedge with one SPr2Er2 tetrahedra, edges with two SPr4Er trigonal bipyramids, and a faceface with one SPr2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 square pyramids that share corners with two equivalent SPr4Er square pyramids, corners with three equivalent SPr2Er2 tetrahedra, corners with four equivalent SPr3Er2 trigonal bipyramids, edges with five SPr4Er square pyramids, and an edgeedge with one SPr3Er2 trigonal bipyramid.