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Materials Data on Th3(Si3Ru)4 by Materials Project

Th3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to twelve Si2- atoms to form ThSi12 cuboctahedra that share corners with four equivalent ThSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent ThSi12 cuboctahedra, faces with four equivalent RuSi7 hexagonal pyramids, and faces with two equivalent RuSi5 trigonal bipyramids. There are a spread of Th–Si bond distances ranging from 3.10–3.17 Å. In the second Th4+ site, Th4+ is bonded to twelve Si2- atoms to form distorted ThSi12 cuboctahedra that share corners with four equivalent ThSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent ThSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, faces with four equivalent ThSi12 cuboctahedra, and faces with four equivalent RuSi5 trigonal bipyramids. There are a spread of Th–Si bond distances ranging from 3.03–3.23 Å. There are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six ThSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, corners with four equivalent RuSi5 trigonal bipyramids, edges with two equivalent ThSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent ThSi12 cuboctahedra. There are a spread of Ru–Si bond distances ranging from 2.45–2.56 Å. In the second Ru3+ site, Ru3+ is bonded to five Si2- atoms to form distorted RuSi5 trigonal bipyramids that share corners with four equivalent RuSi7 hexagonal pyramids and faces with five ThSi12 cuboctahedra. There are one shorter (2.39 Å) and four longer (2.45 Å) Ru–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Ru3+, and four Si2- atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Th4+, three equivalent Ru3+, and four Si2- atoms. All Si–Si bond lengths are 2.65 Å. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to three Th4+, two Ru3+, and four Si2- atoms. There are one shorter (2.61 Å) and one longer (2.70 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to three Th4+, two Ru3+, and four Si2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2N2O by Materials Project

Th2N2O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent O2- atoms. There are three shorter (2.35 Å) and one longer (2.38 Å) Th–N bond lengths. All Th–O bond lengths are 2.74 Å. N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent OTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent OTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. O2- is bonded to six equivalent Th4+ atoms to form OTh6 octahedra that share corners with twelve equivalent NTh4 tetrahedra, edges with six equivalent OTh6 octahedra, and edges with six equivalent NTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(Mo3S4)5 by Materials Project

Th2(Mo3S4)5 crystallizes in the triclinic P-1 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 S2- atoms. There are a spread of Th–S bond distances ranging from 2.78–3.01 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.77–3.00 Å. There are fifteen inequivalent Mo+2.13+ sites. In the first Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the third Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fourth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. In the fifth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the sixth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the seventh Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the eighth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the ninth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the tenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.58 Å. In the eleventh Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the twelfth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the thirteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the fourteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fifteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Mo+2.13+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2BPO8 by Materials Project

Th2BPO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.80 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.84 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. 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 distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Th4+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Cu(NO)2 by Materials Project

Th2Cu(NO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to four equivalent N3- and four equivalent O2- atoms. All Th–N bond lengths are 2.36 Å. All Th–O bond lengths are 2.74 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. N3- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing NTh4 tetrahedra. O2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsThMo2ClO8 by Materials Project

CsTh(MoO4)2Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.67 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.71 Å. Th4+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Th–O bond distances ranging from 2.40–2.45 Å. The Th–Cl bond length is 2.84 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. 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 1.74–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.19 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.44 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, one Mo6+, and two equivalent Cl1- atoms. There are one shorter (3.46 Å) and one longer (3.61 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.17 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Th4+, and six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(ThTe3)2 by Materials Project

Cs(ThTe3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded to eight Te+1.50- atoms to form distorted face-sharing CsTe8 hexagonal bipyramids. There are four shorter (3.90 Å) and four longer (3.99 Å) Cs–Te bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.34 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.33 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the second Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.08 Å) and one longer (3.19 Å) Te–Te bond lengths. In the fourth Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.04 Å) and one longer (3.23 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAgPO by Materials Project

ThAgPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Th–P bond lengths are 3.09 Å. All Th–O bond lengths are 2.41 Å. Ag1+ is bonded in a 4-coordinate geometry to four equivalent Ag1+ and four equivalent P3- atoms. All Ag–Ag bond lengths are 2.82 Å. All Ag–P bond lengths are 2.68 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Ag1+ 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 ThV2O7 by Materials Project

ThV2O7 crystallizes in the orthorhombic Pna2_1 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 O2- atoms. There are a spread of Th–O bond distances ranging from 2.27–2.72 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 2.28–2.76 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.78 Å) V–O bond length. In the fourth 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 1.68–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear 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 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Th4+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTh2S5 by Materials Project

BaTh2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.66 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–3.06 Å. In the second Th4+ site, Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.76–2.96 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Th4+ atoms to form distorted STh4 trigonal pyramids that share corners with four equivalent SBa2Th3 square pyramids, corners with two equivalent SBa2Th3 trigonal bipyramids, corners with two equivalent STh4 trigonal pyramids, an edgeedge with one SBa2Th3 square pyramid, edges with two equivalent SBa2Th3 trigonal bipyramids, and an edgeedge with one STh4 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three Th4+ atoms to form distorted SBa2Th3 square pyramids that share corners with four equivalent SBa2Th3 trigonal bipyramids, corners with four equivalent STh4 trigonal pyramids, edges with two equivalent SBa2Th3 square pyramids, an edgeedge with one SBa2Th3 trigonal bipyramid, an edgeedge with one STh4 trigonal pyramid, and a faceface with one SBa2Th3 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Th4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three Th4+ atoms to form distorted SBa2Th3 trigonal bipyramids that share corners with four equivalent SBa2Th3 square pyramids, corners with four equivalent SBa2Th3 trigonal bipyramids, corners with two equivalent STh4 trigonal pyramids, an edgeedge with one SBa2Th3 square pyramid, edges with two equivalent STh4 trigonal pyramids, and a faceface with one SBa2Th3 square pyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(ThTe3)2 by Materials Project

K(ThTe3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Te+1.50- atoms. There are four shorter (3.63 Å) and four longer (3.74 Å) K–Te bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.21–3.28 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.28 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted corner and edge-sharing TeTh4 trigonal pyramids. In the second Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted corner and edge-sharing TeTh4 trigonal pyramids. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Te–Te bond lengths. In the fourth Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTh4O10 by Materials Project

Th4CeO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm 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 four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.43 Å. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.40 Å. There are three 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 Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3U3P8 by Materials Project

U3Th3P8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to eight P3- atoms to form distorted UP8 hexagonal bipyramids that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent ThP8 hexagonal bipyramids, edges with four equivalent ThP8 hexagonal bipyramids, faces with four equivalent UP8 hexagonal bipyramids, and faces with four equivalent ThP8 hexagonal bipyramids. There are a spread of U–P bond distances ranging from 2.82–2.94 Å. In the second U4+ site, U4+ is bonded to eight P3- atoms to form distorted UP8 hexagonal bipyramids that share corners with two equivalent UP8 hexagonal bipyramids, corners with six ThP8 hexagonal bipyramids, edges with four equivalent UP8 hexagonal bipyramids, faces with two equivalent UP8 hexagonal bipyramids, and faces with six ThP8 hexagonal bipyramids. There are a spread of U–P bond distances ranging from 2.83–2.97 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to eight P3- atoms to form distorted ThP8 hexagonal bipyramids that share corners with two equivalent ThP8 hexagonal bipyramids, corners with six UP8 hexagonal bipyramids, edges with four equivalent ThP8 hexagonal bipyramids, faces with two equivalent ThP8 hexagonal bipyramids, and faces with six UP8 hexagonal bipyramids. There are a spread of Th–P bond distances ranging from 2.90–3.02 Å. In the second Th4+ site, Th4+ is bonded to eight P3- atoms to form distorted ThP8 hexagonal bipyramids that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent ThP8 hexagonal bipyramids, edges with four equivalent UP8 hexagonal bipyramids, faces with four equivalent UP8 hexagonal bipyramids, and faces with four equivalent ThP8 hexagonal bipyramids. There are a spread of Th–P bond distances ranging from 2.91–3.02 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 13–53°. In the second P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 14–53°. In the third P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. In the fourth P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 13–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3(SbAs)2 by Materials Project

Th3(SbAs)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Th4+ is bonded to four equivalent Sb3- and four equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing ThSb4As4 hexagonal bipyramids. There are two shorter (3.18 Å) and two longer (3.28 Å) Th–Sb bond lengths. There are two shorter (3.12 Å) and two longer (3.14 Å) Th–As bond lengths. Sb3- is bonded in a 6-coordinate geometry to six equivalent Th4+ atoms. As3- is bonded to six equivalent Th4+ atoms to form a mixture of face and corner-sharing AsTh6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2MnSi3 by Materials Project

Th2MnSi3 crystallizes in the orthorhombic Imm2 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 Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.09–3.21 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.15–3.29 Å. Mn4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.34 Å) and two longer (2.39 Å) Mn–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six Th4+, two equivalent Mn4+, and one Si4- atom. The Si–Si bond length is 2.41 Å. In the second Si4- site, Si4- is bonded in a distorted single-bond geometry to six Th4+, one Mn4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Th3O9 by Materials Project

Th3Nd2O9 crystallizes in the tetragonal I-4m2 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 2.35–2.53 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.49 Å) Th–O bond lengths. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form ONd2Th2 tetrahedra that share corners with fourteen OTh4 tetrahedra and edges with five ONd2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 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 ONd2Th2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCuPO by Materials Project

ThCuPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Th–P bond lengths are 3.08 Å. All Th–O bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.41 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Th(NO3)6 by Materials Project

K2Th(NO3)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are six shorter (2.60 Å) and six longer (2.61 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Th–O bond distances ranging from 2.56–2.62 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Th4+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗