Materials Data on Na3DyCl6 by Materials Project
Na3DyCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.85–3.14 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent DyCl6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Na–Cl bond distances ranging from 2.78–2.94 Å. Dy3+ is bonded to six Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are two shorter (2.64 Å) and four longer (2.66 Å) Dy–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Dy3+ atom. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Dy3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Dy trigonal pyramids. In the third Cl1- site, Cl1- is bonded to three Na1+ and one Dy3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Dy trigonal pyramids.