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DOE OSTI2020

Materials Data on ThF4 by Materials Project

ThF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.33–2.40 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.38 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Th4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Th4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3B2C3 by Materials Project

Th3B2C3 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Th3B2C3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six C4- atoms to form ThC6 octahedra that share corners with four equivalent ThC6 octahedra, edges with four equivalent ThC6 octahedra, and edges with eight equivalent ThC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.66 Å) Th–C bond lengths. In the second Th4+ site, Th4+ is bonded to five C4- atoms to form ThC5 square pyramids that share corners with five equivalent ThC5 square pyramids, edges with four equivalent ThC6 octahedra, and edges with four equivalent ThC5 square pyramids. There are a spread of Th–C bond distances ranging from 2.65–2.76 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.51 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Th4+ atoms to form a mixture of corner and edge-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to five Th4+ and one B atom to form distorted CTh5B octahedra that share corners with five equivalent CTh5B octahedra and edges with eight CTh6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThTeO by Materials Project

ThTeO is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to five equivalent Te2- and four equivalent O2- atoms. There are four shorter (3.30 Å) and one longer (3.60 Å) Th–Te bond lengths. All Th–O bond lengths are 2.44 Å. Te2- is bonded in a 9-coordinate geometry to five equivalent Th4+, four equivalent Te2-, and four equivalent O2- atoms. All Te–Te bond lengths are 3.59 Å. All Te–O bond lengths are 3.49 Å. O2- is bonded to four equivalent Th4+ and four equivalent Te2- atoms to form a mixture of edge and face-sharing OTh4Te4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3N4 by Materials Project

Th3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form edge-sharing ThN6 octahedra. All Th–N bond lengths are 2.54 Å. In the second Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.32–2.91 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Th4+ atoms to form distorted NTh6 octahedra that share corners with three equivalent NTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with nine equivalent NTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent NTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent NTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Th(PSe3)3 by Materials Project

K2Th(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–4.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.56–3.89 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.93 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–4.02 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.03–3.22 Å. There are six inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.27 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.23 Å. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the fifth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the sixth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Th4+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one K1+, one Th4+, and one P4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTh3F13 by Materials Project

RbTh3F13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.43 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.51 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.31–2.51 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Th4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Th4+ atoms to form distorted corner-sharing FRb2Th2 tetrahedra. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Th(PO4)2 by Materials Project

Na2Th(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.98 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.56 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Th4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Th4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Th4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Li4Th6F31 by Materials Project

Na3Li4Th6F31 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are three shorter (2.30 Å) and three longer (2.32 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.49–2.75 Å. In the third Na1+ site, Na1+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.31 Å) and three longer (2.33 Å) Na–F bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (1.98 Å) and three longer (2.08 Å) Li–F bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.60 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.29–2.61 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Th4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two Th4+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThV4O12 by Materials Project

Th(VO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Th–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThFe2SiC by Materials Project

ThFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. All Th–Si bond lengths are 3.03 Å. All Th–C bond lengths are 2.66 Å. Fe2+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.42 Å. The Fe–C bond length is 1.80 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Th4+ and six equivalent Fe2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing CTh4Fe2 octahedra. The corner-sharing octahedral tilt angles are 27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Th(PO4)2 by Materials Project

Na2Th(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.15 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.10 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.02 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.69 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.57 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Th4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Th4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Th4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Th4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Th4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Th4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Th4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Th4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Th4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7Th2(P2Se7)3 by Materials Project

Rb7Th2(P2Se7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.37–4.06 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–4.16 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.00 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.06 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.39–3.96 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.98 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.50 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.32 Å. There are six inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. In the second P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.24 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.22 Å. In the fifth P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.24 Å. In the sixth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.16 Å) and two longer (2.24 Å) P–Se bond lengths. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Th4+, and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to four Rb1+ and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Th4+, and one P+4.50+ atom. In the thirteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the nineteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P+4.50+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Th(PS3)3 by Materials Project

Cs2Th(PS3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 3.67–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.09 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 3.47–3.99 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.08 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.84–3.30 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Th–S bond distances ranging from 2.92–3.22 Å. There are six inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.06 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.05 Å. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. In the fifth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.07 Å) P–S bond lengths. In the sixth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.99–2.06 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Cs1+, one Th4+, and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Th4+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+, one Th4+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Th4+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Th4+, and one P4+ atom. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Th4+, and one P4+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+, two Th4+, and one P4+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P4+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, and one P4+ atom. In the fifteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P4+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Th4+, and one P4+ atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to two Th4+ and one P4+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSO by Materials Project

ThOS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are one shorter (2.97 Å) and four longer (3.02 Å) Th–S bond lengths. All Th–O bond lengths are 2.41 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms. 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 Nd2Th2O7 by Materials Project

Th2Nd2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two 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 2.39–2.65 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 2.39–2.49 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.44 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.38 Å) and four longer (2.44 Å) Nd–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three Nd3+ atoms to form a mixture of distorted corner and edge-sharing ONd3Th tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen ONd3Th tetrahedra and edges with six ONdTh3 tetrahedra. In the third O2- site, O2- is bonded to three Th4+ and one Nd3+ atom to form a mixture of corner and edge-sharing ONdTh3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form ONd2Th2 tetrahedra that share corners with fourteen ONd3Th tetrahedra and edges with five OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd2Th2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Th4O19 by Materials Project

Th4Ce6O19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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 2.37–2.47 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 2.38–2.51 Å. There are four inequivalent Ce+3.67+ sites. In the first Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the second Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the third Ce+3.67+ site, Ce+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.59 Å. In the fourth Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.31–2.36 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.67+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.67+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.67+ atoms to form OCe4 tetrahedra that share corners with fourteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCeTh3 tetrahedra and edges with six OCe3Th tetrahedra. In the seventh O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form OCe3Th tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with six OCeTh3 tetrahedra. In the eighth O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form OCeTh3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the tenth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Th6F31 by Materials Project

K7Th6F31 crystallizes in the trigonal R3 space group. The structure is three-dimensional and consists of three hydrofluoric acid molecules and one K7Th6F30 framework. In the K7Th6F30 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.83 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.71–2.83 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. All K–F bond lengths are 2.79 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.26–2.42 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.27–2.45 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the fourth F1- site, F1- is bonded to two equivalent K1+ and two Th4+ atoms to form a mixture of distorted edge and corner-sharing FK2Th2 tetrahedra. In the fifth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the sixth F1- site, F1- is bonded to two equivalent K1+ and two Th4+ atoms to form a mixture of distorted edge and corner-sharing FK2Th2 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the ninth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form distorted FK3Th tetrahedra that share corners with ten FK2Th2 tetrahedra and edges with five FK3Th tetrahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2SbN2 by Materials Project

Th2SbN2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent N3- atoms. All Th–Sb bond lengths are 3.68 Å. All Th–N bond lengths are 2.34 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Th4+ atoms. N3- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra.

36 MATERIALS SCIENCE↗