DOE OSTI2020
Dy(CrS2)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.80–3.07 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.03 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.79–2.87 Å. There are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–S bond distances ranging from 2.36–2.56 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cr–S bond distances ranging from 2.32–2.48 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Cr–S bond distances ranging from 2.40–2.43 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Cr–S bond distances ranging from 2.36–2.53 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Cr–S bond distances ranging from 2.34–2.58 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cr–S bond distances ranging from 2.37–2.44 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Dy3+ and three Cr3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to three Cr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Dy3+ and three Cr3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Dy3+ and three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Dy3+ and three Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the eighth S2- site, S2- is bonded to two equivalent Dy3+ and three Cr3+ atoms to form distorted SDy2Cr3 square pyramids that share corners with six SDy2Cr3 trigonal bipyramids, corners with four equivalent SDyCr3 trigonal pyramids, edges with two equivalent SDy2Cr3 trigonal bipyramids, and edges with four SDyCr3 trigonal pyramids. In the ninth S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share a cornercorner with one SDy2Cr3 trigonal bipyramid, corners with seven SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 square pyramid, an edgeedge with one SDy2Cr3 trigonal bipyramid, and edges with two SDyCr3 trigonal pyramids. In the tenth S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share corners with two equivalent SDy2Cr3 square pyramids, corners with two equivalent SDy2Cr3 trigonal bipyramids, corners with five SDyCr3 trigonal pyramids, and edges with three SDy2Cr3 trigonal bipyramids. In the eleventh S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share a cornercorner with one SDy2Cr3 trigonal bipyramid, corners with seven SDyCr3 trigonal pyramids, edges with two SDy2Cr3 trigonal bipyramids, and an edgeedge with one SDyCr3 trigonal pyramid. In the twelfth S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share corners with two equivalent SDy2Cr3 trigonal bipyramids, corners with five SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 square pyramid, edges with two SDy2Cr3 trigonal bipyramids, and an edgeedge with one SDyCr3 trigonal pyramid. In the thirteenth S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share corners with two SDy2Cr3 trigonal bipyramids, corners with eight SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 trigonal bipyramid, and an edgeedge with one SDyCr3 trigonal pyramid. In the fourteenth S2- site, S2- is bonded to two Dy3+ and three Cr3+ atoms to form distorted SDy2Cr3 trigonal bipyramids that share corners with three SDy2Cr3 trigonal bipyramids, corners with three SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 square pyramid, edges with three SDy2Cr3 trigonal bipyramids, and edges with three SDyCr3 trigonal pyramids. In the fifteenth S2- site, S2- is bonded to two Dy3+ and three Cr3+ atoms to form distorted SDy2Cr3 trigonal bipyramids that share a cornercorner with one SDy2Cr3 square pyramid, corners with three SDy2Cr3 trigonal bipyramids, corners with three SDyCr3 trigonal pyramids, edges with three SDy2Cr3 trigonal bipyramids, and edges with three SDyCr3 trigonal pyramids. In the sixteenth S2- site, S2- is bonded to two Dy3+ and three Cr3+ atoms to form distorted SDy2Cr3 trigonal bipyramids that share corners with two equivalent SDy2Cr3 square pyramids, corners with four SDy2Cr3 trigonal bipyramids, corners with two SDyCr3 trigonal pyramids, edges with three SDy2Cr3 trigonal bipyramids, and edges with three SDyCr3 trigonal pyramids.