Materials Data on Na3YCl6 by Materials Project
Na3YCl6 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 to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YCl6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Na–Cl bond distances ranging from 2.76–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.35 Å. Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Y–Cl bond distances ranging from 2.64–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Y3+ atom.