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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na9Sc(MoO4)6 by Materials Project

Na9Sc(MoO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.07 Å. In the second 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 2.35–2.96 Å. In the third 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 2.35–2.57 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Sc–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sc2(MoO4)3 by Materials Project

Na3Sc2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.38–2.44 Å. In the second 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 2.37–2.71 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. All Mo–O bond lengths are 1.87 Å. In the second Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mo–O bond distances ranging from 1.78–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one Mo5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Sc3+, and one Mo5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and one Mo5+ atom to form a mixture of distorted edge and corner-sharing ONa2ScMo tetrahedra.

36 MATERIALS SCIENCE↗