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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2Th3O9 by Materials Project

Th3Sm2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.53 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.48 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.53 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with twelve OSm4 tetrahedra and edges with six OTh4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with fourteen OSm2Th2 tetrahedra and edges with five OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OSm2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Th8O19 by Materials Project

Th8Sm2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.45 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.42 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with twelve OSm4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with fourteen OSm2Th2 tetrahedra and edges with five OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the eighth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTh4O10 by Materials Project

Th4SmO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Sm–O bond lengths are 2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Th and one Sm atom to form a mixture of edge and corner-sharing OSmTh3 tetrahedra. In the second O site, O is bonded to four equivalent Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗