Materials Data on Dy3S3N by Materials Project
Dy3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Dy–N bond length is 2.25 Å. There are a spread of Dy–S bond distances ranging from 2.72–3.06 Å. In the second Dy3+ site, Dy3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing DyS5N octahedra. The Dy–N bond length is 2.18 Å. There are a spread of Dy–S bond distances ranging from 2.74–3.00 Å. In the third Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four S2- atoms. Both Dy–N bond lengths are 2.28 Å. There are a spread of Dy–S bond distances ranging from 2.76–2.93 Å. N3- is bonded to four Dy3+ atoms to form NDy4 tetrahedra that share corners with two equivalent SDy5 square pyramids, corners with two equivalent NDy4 tetrahedra, and edges with three equivalent SDy5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Dy3+ atoms to form distorted SDy5 square pyramids that share corners with two equivalent NDy4 tetrahedra, edges with four equivalent SDy5 square pyramids, and edges with three equivalent NDy4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.