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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th(SO4)2 by Materials Project

Th(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Th(S2O9)2 by Materials Project

K4Th(S2O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO7 hexagonal pyramids and corners with five SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.90 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.16 Å. In the third K site, K is bonded in a 8-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.80 Å. In the fourth K site, K is bonded in a distorted q6 geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.85–3.11 Å. In the fifth K site, K is bonded to seven O atoms to form distorted KO7 hexagonal pyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with five SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.96 Å. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.39–2.51 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid and a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid and a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent KO7 hexagonal pyramids and corners with two equivalent KO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid, a cornercorner with one KO6 pentagonal pyramid, and an edgeedge with one KO7 hexagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Th, and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Th, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K, one Th, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Th, and one S atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one K and one Th atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one K and one Th atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Th(SO6)3 by Materials Project

Na2ThS3O16O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Na2ThS3O16 framework. In the Na2ThS3O16 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.97 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.42 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one Th atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Na and one S atom.

36 MATERIALS SCIENCE↗