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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce(SeO4)2 by Materials Project

Ce(SeO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.47 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ta3(SeO4)2 by Materials Project

Ce2Ta3(SeO4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.96 Å) and one longer (3.07 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.50–2.62 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (3.08 Å) and one longer (3.10 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.53–2.61 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.38 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent O2- atoms. There are two shorter (2.57 Å) and two longer (2.77 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.01 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Ta+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta+4.67+ atoms.

36 MATERIALS SCIENCE↗