Materials Data on Ce4(ErS2)11 by Materials Project

Abstract

Ce4(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 six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Er–S bond distances ranging from 2.63–2.78 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 48–59°. There are a spread of Er–S bond distances ranging from 2.64–2.77 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, 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 50–63°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fourth 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 39–49°. There are a spread of Er–S bond distances ranging from 2.68–2.89 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 octahedral tilt angles are 55°. There are four shorter (2.72 Å) and two longer (2.74 Å) Er–S bond lengths. In the sixth 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 50–63°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.42 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.05 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Er and three Ce atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er3 trigonal bipyramids, a cornercorner with one SCeEr3 trigonal pyramid, edges with three SCe2Er3 square pyramids, and edges with five SCe3Er2 trigonal bipyramids. 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 to two equivalent Er and three Ce atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with six SCe2Er3 square pyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SCe2Er3 square pyramids, edges with six SCe3Er2 trigonal bipyramids, and edges with three SCeEr3 trigonal pyramids. In the fourth S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four SCe2Er3 square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the fifth S site, S is bonded to three Er and one Ce atom to form SCeEr3 trigonal pyramids that share corners with four SCe2Er3 square pyramids, corners with two SCe3Er2 trigonal bipyramids, corners with five SCeEr3 trigonal pyramids, edges with three SCe2Er3 square pyramids, and edges with two equivalent SCe3Er2 trigonal bipyramids. In the sixth S site, S is bonded to four Er atoms to form distorted SEr4 trigonal pyramids that share corners with five SCe3Er2 trigonal bipyramids, corners with five SCeEr3 trigonal pyramids, edges with three SCe2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the seventh S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with two SCeEr3 trigonal pyramids, an edgeedge with one SCe2Er3 square pyramid, edges with five SCe3Er2 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eighth S site, S is bonded in a 4-coordinate geometry to three Er and one Ce atom. In the ninth S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four SCe2Er3 square pyramids, edges with two SCe3Er2 trigonal bipyramids, and an edgeedge with one SCeEr3 trigonal pyramid. In the tenth S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the eleventh S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four SCe3Er2 trigonal bipyramids, edges with five SCe2Er3 square pyramids, an edgeedge with one SCe3Er2 trigonal bipyramid, and edges with two equivalent SCeEr3 trigonal pyramids.