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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaCeV2O8 by Materials Project

CaCeV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.54 Å) Ca–O bond lengths. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.44 Å) Ce–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce4+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce4+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCe3V4O16 by Materials Project

CaCe3V4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.55 Å) Ca–O bond lengths. There are two inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.50 Å) Ce–O bond lengths. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.51 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.33+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce+3.33+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.33+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce+3.33+, and one V5+ atom.

36 MATERIALS SCIENCE↗