DOE OSTI2020
Dy3InS6 crystallizes in the orthorhombic P2_12_12 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 2.80–2.90 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 2.76–3.07 Å. In the third Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent DyS7 pentagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.74–2.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent DyS7 pentagonal bipyramids. There are two shorter (2.62 Å) and four longer (2.63 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.18 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent In3+ atoms to form distorted SDy3In2 trigonal bipyramids that share corners with four equivalent SDy3In2 trigonal bipyramids, corners with three equivalent SDy3In trigonal pyramids, edges with four equivalent SDy4In square pyramids, and an edgeedge with one SDy3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Dy3+ and one In3+ atom to form distorted SDy4In square pyramids that share a cornercorner with one SDy4In square pyramid, corners with two equivalent SDy3In trigonal pyramids, edges with two equivalent SDy4In square pyramids, and edges with four equivalent SDy3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Dy3+ and one In3+ atom to form distorted SDy3In trigonal pyramids that share corners with two equivalent SDy4In square pyramids, corners with three equivalent SDy3In2 trigonal bipyramids, and corners with three equivalent SDy3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.