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DOE OSTI2020

Materials Data on ThTe2MoO9 by Materials Project

ThMoTe2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.93 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.72 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Mo6+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThU4O10 by Materials Project

U4ThO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.37 Å) U–O bond lengths. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.37 Å) U–O bond lengths. Th4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U4+ and two equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh2U2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3ThSe7 by Materials Project

Ba3ThSe3(Se2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.42 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.43- atoms. There are a spread of Th–Se bond distances ranging from 2.97–3.08 Å. There are four inequivalent Se+1.43- sites. In the first Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the second Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.43- site, Se+1.43- is bonded to four Ba2+ and one Th4+ atom to form SeBa4Th trigonal bipyramids that share corners with eight equivalent SeBa4Th trigonal bipyramids and edges with three equivalent SeBa3Th2 square pyramids. In the fourth Se+1.43- site, Se+1.43- is bonded to three Ba2+ and two equivalent Th4+ atoms to form distorted SeBa3Th2 square pyramids that share corners with two equivalent SeBa3Th2 square pyramids and edges with six equivalent SeBa4Th trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrThUS5 by Materials Project

UThPrS5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U3+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.68–2.91 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.86–3.01 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.11 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent Pr3+ atoms to form distorted SPr2U2 trigonal pyramids that share corners with six SPr2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with two equivalent SPr2Th2U trigonal bipyramids, corners with four equivalent SPr2U2 trigonal pyramids, edges with three SPr2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, and edges with two equivalent SPr2Th2U trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Th4+ atoms to form distorted STh2U2 tetrahedra that share corners with six SPr2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with two equivalent SPr2Th2U trigonal bipyramids, corners with two equivalent SPr2U2 trigonal pyramids, edges with three SPr2Th2U square pyramids, edges with two equivalent SPr2Th2U trigonal bipyramids, and an edgeedge with one SPr2U2 trigonal pyramid. In the third S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Pr3+ atoms to form distorted SPr2Th2U square pyramids that share corners with eight SPr2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, a cornercorner with one SPr2Th2U trigonal bipyramid, corners with two equivalent SPr2U2 trigonal pyramids, an edgeedge with one SPr2Th2U square pyramid, edges with two equivalent STh2U2 tetrahedra, edges with four equivalent SPr2Th2U trigonal bipyramids, edges with two equivalent SPr2U2 trigonal pyramids, and a faceface with one SPr2Th2U square pyramid. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Pr3+ atoms to form distorted SPr2Th2U trigonal bipyramids that share corners with six SPr2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with four equivalent SPr2Th2U trigonal bipyramids, corners with two equivalent SPr2U2 trigonal pyramids, edges with six SPr2Th2U square pyramids, edges with two equivalent STh2U2 tetrahedra, and edges with two equivalent SPr2U2 trigonal pyramids. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Pr3+ atoms to form SPr2Th2U square pyramids that share corners with four equivalent SPr2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with five equivalent SPr2Th2U trigonal bipyramids, corners with four equivalent SPr2U2 trigonal pyramids, edges with three SPr2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, edges with two equivalent SPr2Th2U trigonal bipyramids, an edgeedge with one SPr2U2 trigonal pyramid, and a faceface with one SPr2Th2U square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSiOs2C by Materials Project

ThOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent C4- atoms. All Th–C bond lengths are 2.75 Å. Os2- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one C4- atom. There are one shorter (2.51 Å) and two longer (2.53 Å) Os–Si bond lengths. The Os–C bond length is 1.90 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms. C4- is bonded to four equivalent Th4+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CTh4Os2 octahedra. The corner-sharing octahedral tilt angles are 25°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaThNb2O8 by Materials Project

CaThNb2O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.52 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.48 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted tetrahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.54 Å. In the second Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Th4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Th4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThP2(HO4)2 by Materials Project

ThP2(HO4)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 2.34–2.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4ThO10 by Materials Project

ThCe4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.40 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th(MoO4)3 by Materials Project

Rb2Th(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.16 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.60 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.85 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Th(Si2O5)3 by Materials Project

Cs2Th(Si2O5)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.76 Å. Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.29–2.35 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Th(PS4)3 by Materials Project

Cs5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.38–3.90 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.18 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.08 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.97 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.87–3.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.00 Å) and three longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Th4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, one Th4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTh2O6 by Materials Project

Th2CeO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.42 Å) and one longer (2.45 Å) Th–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.37 Å) and six longer (2.40 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Th4+ and one Ce4+ atom to form OCeTh3 tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with six OCe3Th tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the third O2- site, O2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ThS6 by Materials Project

Ba2ThS6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.83 Å. Th4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are four shorter (2.81 Å) and four longer (2.91 Å) Th–S bond lengths. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Th4+, and one S+1.33- atom. The S–S bond length is 2.09 Å. In the second S+1.33- site, S+1.33- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ThCu2Se5 by Materials Project

Ba2ThCu2Se5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.22–3.60 Å. Th4+ is bonded to six Se2- atoms to form ThSe6 octahedra that share edges with two equivalent ThSe6 octahedra and edges with four equivalent CuSe4 tetrahedra. There are two shorter (2.90 Å) and four longer (2.96 Å) Th–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and edges with two equivalent ThSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one Th4+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Th4+, and one Cu1+ atom. In the third Se2- site, Se2- is bonded to four equivalent Ba2+ and two equivalent Cu1+ atoms to form edge-sharing SeBa4Cu2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Report to NCSP on 2008 DANCE measurements of 233 U($\eta$,$\gamma$)

Uranium-233 plays an important role in the Th-U fuel cycle, with substantial production in the cycle. This cycle has been proposed as an alternative to the U-Pu fuel cycle due to its reduced production of transuranic elements. An accurate measurement of the 233 U($\eta$,$\gamma$) cross section is required by the National Criticality Safety Program (NCSP) to complete the neutron-induced cross section data, where experimental capture cross section data are scarce and were measured decades ago. The most recent capture cross section data available in the literature were measured in 2007 at the n_TOF facility (CERN); in the 60s measurements were performed at Rensselaer Polytechnic Institute (RPI) and at LANL. Finally, as reported by ORNL, a new evaluation with a revised (renormalized) fission cross section is needed on 233 U. The challenge for this measurement lies in the difficulty of measuring the capture cross section data in the competing fission background, as the fission cross section is around one order of magnitude larger than the capture cross section for 233 U. The accuracy of a capture cross section measurement depends on discrimination between $\gamma$’s produced in capture and fission reactions, for which an experimental setup combining capture and fission detectors is needed. For the ($\eta$,$\gamma$) cross section measurement at LANSCE, this discrimination is achieved by combining the Detector for Advanced Neutron Capture Experiments (DANCE), to measure $\gamma$’s from capture reactions, with a Parallel Plate Avalanche Counter (PPAC) to tag the $\gamma$’s produced by fission. This method was successfully used to measure 235 U and 239 Pu capture cross sections. In these measurements, the neutron capture cross section was determined in a large fission background well above 100 keV. As part of the NCSP nuclear data effort, we have looked at past DANCE measurements on 233 U($\eta$,$\gamma$) and evaluated whether existing data is adequate to apply this technique.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Effect of Palladium‐Tetrakis(Triphenylphosphine) Catalyst Traces on Charge Recombination and Extraction in Non‐Fullerene‐based Organic Solar Cells

Abstract The effect of the cross‐coupling catalyst tetrakis(triphenylphosphine)palladium(0) (Pd(PPh 3 ) 4 ) on the performance of a model organic bulk‐heterojunction solar cell composed of a blend of poly([2,6′‐4,8‐di(5‐ethylhexylthienyl)benzo[1,2‐b;3,3‐b]dithiophene]{3‐fluoro‐2[(2‐ethylhexyl)carbonyl]thieno[3,4‐b]thiophenediyl}) (PTB7‐Th) donor and 3,9‐bis(2‐methylene‐((3‐(1,1‐dicyanomethylene)‐6,7‐difluoro)‐indanone))‐5,5,11,11‐tetrakis(4‐hexylphenyl)‐dithieno[2,3‐d:2′,3′‐d′]‐s‐indaceno[1,2‐b:5,6‐b′]dithiophene (IOTIC‐4F) non‐fullerene acceptor is investigated. The effect of intentional addition of different amounts of Pd(PPh 3 ) 4 on morphology, free charge carrier generation, non‐geminate bulk trap‐ and surface trap‐assisted recombination as well as bimolecular recombination and charge extraction is quantified. This work shows that free charge carrier generation is affected significantly, while the impact of Pd(PPh 3 ) 4 on non‐geminate recombination processes is limited because the catalyst does not facilitate efficient trap‐assisted recombination. The studied system shows substantial robustness towards the addition of Pd(PPh 3 ) 4 in small amounts.

Schopp, Nora↗
DOE OSTI2022

Stable High‐Conductivity Ethylenedioxythiophene Polymers via Borane‐Adduct Doping

Efficient doping of polymer semiconductors is required for high conductivity and efficient thermoelectric performance. Lewis acids, e.g., B(C 6 F 5 ) 3 , have been widely employed as dopants, but the mechanism is not fully understood. 1:1 “Wheland type” or zwitterionic complexes of B(C 6 F 5 ) 3 are created with small conjugated molecules 3,6-bis(5-(7-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl)-2,5-dioctyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione [oligo_DPP(EDOT) 2 ] and 3,6-bis(5''-methyl-[2,2':5',2''-terthiophen]-5-yl)-2,5-dioctyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione [oligo_DPP(Th) 2 ]. Using a wide variety of experimental and computational approaches, the doping ability of these Wheland Complexes with B(C 6 F 5 ) 3 are characterized for five novel diketopyrrolopyrrole-ethylenedioxythiophene (DPP-EDOT)-based conjugated polymers. The electrical properties are a strong function of the specific conjugated molecule constituting the adduct, rather than acidic protons generated via hydrolysis of B(C 6 F 5 ) 3 , serving as the oxidant. It is highly probable that certain repeat units/segments form adduct structures in p -type conjugated polymers which act as intermediates for conjugated polymer doping. Electronic and optical properties are consistent with the increase in hole-donating ability of polymers with their cumulative donor strengths. The doped film of polymer (DPP(EDOT) 2 -(EDOT) 2 ) exhibits exceptionally good thermal and air-storage stability. The highest conductivities, ≈300 and ≈200 S cm -1 , are achieved for DPP(EDOT) 2 -(EDOT) 2 doped with B(C 6 F 5 ) 3 and its Wheland complexes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Elastic Lattice Enabling Reversible Tetrahedral Li Storage Sites in a High-Capacity Manganese Oxide Cathode

The key to breaking through the capacity limitation imposed by intercalation chemistry lies in the ability to harness more active sites that can reversibly accommodate more ions (e.g., Li + ) and electrons within a finite space. However, excessive Li-ion insertion into the Li layer of layered cathodes results in fast performance decay due to the huge lattice change and irreversible phase transformation. Here, in this study, an ultrahigh reversible capacity is demonstrated by a layered oxide cathode purely based on manganese. Through a wealth of characterizations, it is clarified that the presence of low-content Li 2 MnO 3 domains not only reduces the amount of irreversible O loss; but also regulates Mn migration in LiMnO 2 domains, enabling elastic lattice with high reversibility for tetrahedral sites Li-ion storage in Li layers. This work utilizes bulk cation disorder to create stable Li-ion-storage tetrahedral sites and an elastic lattice for layered materials, with a reversible capacity of 600 mA h g –1 , demonstrated in th range 0.6–4.9 V versus Li/Li + at 10 mA g –1 . Admittedly, discharging to 0.6 V might be too low for practical use, but this exploration is still of great importance as it conceptually demonstrates the limit of Li-ions insertion into layered oxide materials.

25 ENERGY STORAGE↗