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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3DyCl6 by Materials Project

(Na)2NaDyCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaDyCl6 framework. In the NaDyCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent DyCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.62 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Dy3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaDyCl4 by Materials Project

NaDyCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.80–3.30 Å. Dy3+ is bonded to seven Cl1- atoms to form distorted edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.59–2.81 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Dy3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Dy2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ClNa2Dy2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗