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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaGdCl4 by Materials Project

NaGdCl4 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 2.78–3.30 Å. Gd3+ is bonded to seven Cl1- atoms to form edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.62–2.83 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 Gd3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form a mixture of corner and edge-sharing ClNa2Gd2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Gd2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3GdCl6 by Materials Project

Na3GdCl6 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 in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (2.77 Å) and three longer (3.04 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 GdCl6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Na–Cl bond lengths are 2.85 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Gd–Cl bond lengths are 2.69 Å. Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3GdCl6 by Materials Project

Na3GdCl6 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 NaGdCl6 framework. In the NaGdCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent GdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.65 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GdCl5 by Materials Project

Na2GdCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 3.00–3.25 Å. Gd3+ is bonded to seven Cl1- atoms to form distorted edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.71–2.79 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form distorted ClNa2Gd2 trigonal pyramids that share corners with six ClNa4Gd trigonal bipyramids, corners with six equivalent ClNa2Gd2 trigonal pyramids, edges with three ClNa4Gd trigonal bipyramids, and an edgeedge with one ClNa2Gd2 trigonal pyramid. In the third Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Gd3+ atom to form distorted ClNa4Gd trigonal bipyramids that share corners with four equivalent ClNa4Gd trigonal bipyramids, corners with eight equivalent ClNa2Gd2 trigonal pyramids, edges with three ClNa4Gd trigonal bipyramids, edges with two equivalent ClNa2Gd2 trigonal pyramids, and a faceface with one ClNa4Gd trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Gd3+ atom to form distorted ClNa4Gd trigonal bipyramids that share corners with eight ClNa4Gd trigonal bipyramids, corners with four equivalent ClNa2Gd2 trigonal pyramids, an edgeedge with one ClNa4Gd trigonal bipyramid, edges with four equivalent ClNa2Gd2 trigonal pyramids, and a faceface with one ClNa4Gd trigonal bipyramid.

36 MATERIALS SCIENCE↗