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DOE OSTI2020

Materials Data on Na3GdBr6 by Materials Project

Na3GdBr6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.98–3.69 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.96–3.70 Å. In the third Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six GdBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–Br bond distances ranging from 2.91–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six GdBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–Br bond distances ranging from 2.90–3.09 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six Br1- atoms to form GdBr6 octahedra that share corners with six NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Gd–Br bond distances ranging from 2.82–2.85 Å. In the second Gd3+ site, Gd3+ is bonded to six Br1- atoms to form GdBr6 octahedra that share corners with six NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Gd–Br bond distances ranging from 2.82–2.85 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Gd3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Gd3+ atom. In the third Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the fourth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the fifth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the sixth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3GdBr6 by Materials Project

Na3GdBr6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three equivalent GdBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are three shorter (2.98 Å) and three longer (3.10 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with three equivalent NaBr6 octahedra, corners with six equivalent GdBr6 octahedra, edges with three equivalent NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are three shorter (2.97 Å) and three longer (3.06 Å) Na–Br bond lengths. In the third Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three equivalent GdBr6 octahedra, corners with six equivalent NaBr6 octahedra, edges with three equivalent NaBr6 octahedra, and a faceface with one GdBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are three shorter (3.02 Å) and three longer (3.10 Å) Na–Br bond lengths. Gd3+ is bonded to six Br1- atoms to form GdBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three equivalent NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are three shorter (2.84 Å) and three longer (2.86 Å) Gd–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Gd3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids.

36 MATERIALS SCIENCE↗