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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3ReO5 by Materials Project

Na3ReO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. Re7+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.80–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Na1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaReO4 by Materials Project

NaReO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.56 Å) and four longer (2.73 Å) Na–O bond lengths. Re7+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.76 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5ReO6 by Materials Project

Na5ReO6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent ReO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.32 Å) and two longer (2.80 Å) Na–O bond lengths. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.91 Å) and four longer (1.93 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Re7+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Re7+ atom to form a mixture of distorted corner and edge-sharing ONa5Re octahedra. The corner-sharing octahedra tilt angles range from 0–16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ReO3 by Materials Project

Na2ReO3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. All Na–O bond lengths are 2.47 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form a mixture of face, edge, and corner-sharing NaO6 octahedra. All Na–O bond lengths are 2.46 Å. Re4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Re–O bond lengths are 1.84 Å. O2- is bonded in a 5-coordinate geometry to four Na1+ and one Re4+ atom.

36 MATERIALS SCIENCE↗