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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3YCl6 by Materials Project

Na3YCl6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent YCl6 octahedra, edges with three equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one YCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.80 Å) and three longer (3.00 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YCl6 octahedra and edges with six equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Na–Cl bond lengths are 2.86 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra, corners with six equivalent NaCl6 pentagonal pyramids, and faces with two equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. All Y–Cl bond lengths are 2.66 Å. Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗