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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3TbCl6 by Materials Project

(Na)2NaTbCl6 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 NaTbCl6 framework. In the NaTbCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.63 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Tb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTbCl4 by Materials Project

NaTbCl4 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 2.80–3.31 Å. Tb3+ is bonded to seven Cl1- atoms to form edge-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.60–2.81 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 Tb3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Tb2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Tb3+ atoms to form a mixture of edge and corner-sharing ClNa2Tb2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗