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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd2MoWO8 by Materials Project

WMoCd2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.46 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.47 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Mo3WO16 by Materials Project

WMo3Cd4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.44–2.47 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.47 Å) Cd–O bond lengths. In the third Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.47 Å) Cd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4MoW3O16 by Materials Project

W3MoCd4O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.84–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with six WO6 octahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Cd–O bond distances ranging from 2.24–2.49 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with six WO6 octahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cd–O bond distances ranging from 2.27–2.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Mo6+, and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cd2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Mo6+, and one Cd2+ atom.

36 MATERIALS SCIENCE↗