Materials Data on La4(DyS2)11 by Materials Project

Abstract

La4(DyS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with three DyS6 octahedra, edges with two equivalent DyS6 octahedra, and edges with four equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Dy–S bond distances ranging from 2.71–2.90 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Dy–S bond distances ranging from 2.66–2.80 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three equivalent DyS6 octahedra, corners with two equivalent DyS7 pentagonal bipyramids, and edges with four DyS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Dy–S bond distances ranging from 2.67–2.81 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three equivalent DyS6 octahedra, a cornercorner with one DyS7 pentagonal bipyramid, edges with four equivalent DyS6 octahedra, and edges with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Dy–S bond distances ranging from 2.67–2.78 Å. In the fifth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Dy–S bond distances ranging from 2.66–2.79 Å. In the sixth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.74 Å) and four longer (2.75 Å) Dy–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.09 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.48 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 trigonal bipyramids that share corners with two equivalent SLa2Dy3 square pyramids, corners with two equivalent SLa3Dy2 trigonal bipyramids, corners with two SLaDy3 trigonal pyramids, an edgeedge with one SLa2Dy3 square pyramid, edges with five SLa2Dy3 trigonal bipyramids, and edges with two equivalent SDy4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Dy3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 square pyramids that share corners with six SLa2Dy3 trigonal bipyramids, corners with two equivalent SLaDy3 trigonal pyramids, edges with four SLa2Dy3 square pyramids, edges with two SLa2Dy3 trigonal bipyramids, and an edgeedge with one SLaDy3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 square pyramids that share corners with two equivalent SLa2Dy3 square pyramids, corners with four SLa3Dy2 trigonal bipyramids, edges with five SLa2Dy3 square pyramids, an edgeedge with one SLa3Dy2 trigonal bipyramid, and edges with two equivalent SLaDy3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 square pyramids that share corners with four SLa2Dy3 square pyramids, corners with two equivalent SLa3Dy2 trigonal bipyramids, corners with two equivalent SLaDy3 trigonal pyramids, edges with four SLa2Dy3 square pyramids, and edges with three SLa3Dy2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Dy3+ and three La+2.75+ atoms to form distorted SLa3Dy2 trigonal bipyramids that share corners with six SLa2Dy3 square pyramids, corners with four equivalent SDy4 trigonal pyramids, edges with two SLa2Dy3 square pyramids, edges with six SLa2Dy3 trigonal bipyramids, and edges with three SLaDy3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Dy3+ and one La+2.75+ atom to form distorted SLaDy3 trigonal pyramids that share corners with four SLa2Dy3 square pyramids, corners with two SLa2Dy3 trigonal bipyramids, corners with five SLaDy3 trigonal pyramids, edges with three SLa2Dy3 square pyramids, and edges with two equivalent SLa3Dy2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the tenth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 trigonal pyramids that share corners with five SLa2Dy3 trigonal bipyramids, corners with five SLaDy3 trigonal pyramids, edges with three SLa2Dy3 trigonal bipyramids, and edges with two equivalent SDy4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Dy3+ and three La+2.75+ atoms to form distorted SLa3Dy2 trigonal bipyramids that share corners with four SLa2Dy3 square pyramids, corners with two equivalent SLa2Dy3 trigonal bipyramids, a cornercorner with one SLaDy3 trigonal pyramid, edges with three SLa2Dy3 square pyramids, and edges with five SLa2Dy3 trigonal bipyramids.