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DOE OSTI2020

Materials Data on ScMo3O8 by Materials Project

ScMo3O8 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with twelve MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Sc–O bond distances ranging from 2.15–2.27 Å. There are three inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mo–O bond distances ranging from 1.93–2.06 Å. In the second Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mo–O bond distances ranging from 2.05–2.13 Å. In the third Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mo–O bond distances ranging from 2.06–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ScMo3O8 by Materials Project

ScMo3O8 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with twelve MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sc–O bond distances ranging from 2.16–2.24 Å. There are three inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mo–O bond distances ranging from 1.93–2.06 Å. In the second Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the third Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–O bond distances ranging from 2.05–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms.

36 MATERIALS SCIENCE↗