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Materials Data on Th2Fe2Si2C by Materials Project

Th2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Th–Si bond distances ranging from 3.03–3.13 Å. Both Th–C bond lengths are 2.65 Å. Fe2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.33 Å. The Fe–C bond length is 1.81 Å. Si4- is bonded in a 8-coordinate geometry to five equivalent Th4+ and three equivalent Fe2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Fe2+ atoms to form distorted edge-sharing CTh4Fe2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9ThCl22 by Materials Project

Sr9ThCl22 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve Cl1- atoms to form SrCl12 cuboctahedra that share corners with four equivalent SrCl12 cuboctahedra, corners with sixteen equivalent ClSr3ThCl2 tetrahedra, and edges with eight equivalent ClSr3ThCl2 tetrahedra. There are a spread of Sr–Cl bond distances ranging from 3.27–3.52 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.04 Å) and four longer (3.05 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Sr–Cl bond lengths are 3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms. All Cl–Cl bond lengths are 3.14 Å. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Sr2+, one Th4+, and two Cl1- atoms to form distorted ClSr3ThCl2 tetrahedra that share corners with two equivalent SrCl12 cuboctahedra, corners with twelve ClSr4 tetrahedra, an edgeedge with one SrCl12 cuboctahedra, edges with seven ClSr4 tetrahedra, and faces with five equivalent ClSr3ThCl2 tetrahedra. The Cl–Cl bond length is 3.14 Å. In the fifth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th(Si2O5)3 by Materials Project

Rb2Th(Si2O5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.43 Å. In the third Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with nine SiO4 tetrahedra, an edgeedge with one ThO6 octahedra, an edgeedge with one SiO4 tetrahedra, and a faceface with one ThO6 octahedra. There are a spread of Rb–O bond distances ranging from 3.01–3.44 Å. In the fourth Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with six SiO4 tetrahedra, edges with two equivalent ThO6 octahedra, and edges with three SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.10–3.40 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six O2- atoms to form distorted ThO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent RbO8 hexagonal bipyramids. There are a spread of Th–O bond distances ranging from 2.31–2.37 Å. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one RbO8 hexagonal bipyramid, and a faceface with one RbO8 hexagonal bipyramid. There are a spread of Th–O bond distances ranging from 2.29–2.37 Å. There are twelve 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 45°. 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 RbO8 hexagonal bipyramid, a cornercorner with one ThO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one ThO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. 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 corners with two RbO8 hexagonal bipyramids, 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 1.61–1.66 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 31°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two RbO8 hexagonal bipyramids, 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 seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, 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 eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one ThO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two RbO8 hexagonal bipyramids, a cornercorner with one ThO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, a cornercorner with one ThO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one ThO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one ThO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Th4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Th4+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4ThCN4 by Materials Project

ThEr4CN4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded to four equivalent C4- and two equivalent N3- atoms to form ThC4N2 octahedra that share corners with two equivalent ErN6 octahedra, corners with four equivalent ThC4N2 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight equivalent ErCN5 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.48 Å. Both Th–N bond lengths are 2.58 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to one C4- and five N3- atoms to form ErCN5 octahedra that share corners with six ErCN5 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight ErCN5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Er–C bond length is 2.65 Å. There are one shorter (2.35 Å) and four longer (2.48 Å) Er–N bond lengths. In the second Er3+ site, Er3+ is bonded to six N3- atoms to form ErN6 octahedra that share a cornercorner with one ThC4N2 octahedra, corners with five ErCN5 octahedra, and edges with twelve ErCN5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Er–N bond distances ranging from 2.40–2.48 Å. C4- is bonded to four equivalent Th4+ and two equivalent Er3+ atoms to form CEr2Th4 octahedra that share corners with two equivalent NEr6 octahedra, corners with four equivalent CEr2Th4 octahedra, edges with four equivalent CEr2Th4 octahedra, and edges with eight equivalent NEr5Th octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Th4+ and five Er3+ atoms to form NEr5Th octahedra that share corners with six NEr5Th octahedra, edges with four equivalent CEr2Th4 octahedra, and edges with eight NEr5Th octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded to six Er3+ atoms to form NEr6 octahedra that share a cornercorner with one CEr2Th4 octahedra, corners with five NEr5Th octahedra, and edges with twelve NEr5Th octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTh3O8 by Materials Project

Th3CeO8 is Fluorite-derived structured and 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 in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.41–2.45 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.42 Å) and two 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 (2.36 Å) and six longer (2.41 Å) Ce–O bond lengths. There are four 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 three equivalent Th4+ and one Ce4+ atom to form OCeTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OCe3Th tetrahedra. In the third O2- site, O2- is bonded to one Th4+ and three equivalent Ce4+ atoms to form OCe3Th tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OCeTh3 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Si3Os by Materials Project

Th2OsSi3 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 3.14–3.24 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 3.16–3.24 Å. Os4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.38 Å) and two longer (2.43 Å) Os–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 Os4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to six Th4+, one Os4+, 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 SmThCN by Materials Project

ThSmCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ThC3N3 octahedra that share corners with six equivalent SmC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent SmC3N3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–C bond lengths are 2.59 Å. All Th–N bond lengths are 2.59 Å. Sm3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form SmC3N3 octahedra that share corners with six equivalent ThC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent SmC3N3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–C bond lengths are 2.66 Å. All Sm–N bond lengths are 2.65 Å. C4- is bonded to three equivalent Th4+ and three equivalent Sm3+ atoms to form CSm3Th3 octahedra that share corners with six equivalent NSm3Th3 octahedra, edges with six equivalent CSm3Th3 octahedra, and edges with six equivalent NSm3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to three equivalent Th4+ and three equivalent Sm3+ atoms to form NSm3Th3 octahedra that share corners with six equivalent CSm3Th3 octahedra, edges with six equivalent CSm3Th3 octahedra, and edges with six equivalent NSm3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Th3Mg(MoO4)8 by Materials Project

K2MgTh3(MoO4)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.45 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Mg–O bond lengths. 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 2.37–2.46 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 2.35–2.54 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the fourth 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, 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. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Th4+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Th4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Th4+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Si3Ru by Materials Project

Th2RuSi3 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 3.13–3.24 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 3.15–3.23 Å. Ru4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.37 Å) and two longer (2.43 Å) Ru–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 Ru4+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to six Th4+, one Ru4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.39 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 Th2CuTe6 by Materials Project

Th2CuTe6 crystallizes in the monoclinic Pm 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 Te+1.67- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.36 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.67- atoms. There are a spread of Th–Te bond distances ranging from 3.19–3.35 Å. Cu2+ is bonded to four Te+1.67- atoms to form corner-sharing CuTe4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.61 Å) Cu–Te bond lengths. There are six inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the second Te+1.67- site, Te+1.67- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.67- site, Te+1.67- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Cu2+ atom. In the fourth Te+1.67- site, Te+1.67- is bonded in a distorted L-shaped geometry to two equivalent Th4+ atoms. In the fifth Te+1.67- site, Te+1.67- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Cu2+ atom. In the sixth Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMn2SiC by Materials Project

ThMn2SiC 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. There are one shorter (3.03 Å) and two longer (3.05 Å) Th–Si bond lengths. All Th–C bond lengths are 2.67 Å. Mn2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.43 Å) and one longer (2.46 Å) Mn–Si bond lengths. The Mn–C bond length is 1.86 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Th4+ and six equivalent Mn2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CTh4Mn2 octahedra. The corner-sharing octahedral tilt angles are 24°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrThCN by Materials Project

ThPrCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ThC3N3 octahedra that share corners with six equivalent PrC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent PrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Th–C bond lengths are 2.60 Å. All Th–N bond lengths are 2.58 Å. Pr3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form PrC3N3 octahedra that share corners with six equivalent ThC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent PrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Pr–C bond lengths are 2.71 Å. All Pr–N bond lengths are 2.72 Å. C4- is bonded to three equivalent Th4+ and three equivalent Pr3+ atoms to form CPr3Th3 octahedra that share corners with six equivalent NPr3Th3 octahedra, edges with six equivalent CPr3Th3 octahedra, and edges with six equivalent NPr3Th3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. N3- is bonded to three equivalent Th4+ and three equivalent Pr3+ atoms to form NPr3Th3 octahedra that share corners with six equivalent CPr3Th3 octahedra, edges with six equivalent CPr3Th3 octahedra, and edges with six equivalent NPr3Th3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyThCN by Materials Project

ThDyCN is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th4+ is bonded to four equivalent C4- and two equivalent N3- atoms to form ThC4N2 octahedra that share corners with six equivalent ThC4N2 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight equivalent DyC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.59 Å. Both Th–N bond lengths are 2.56 Å. Dy3+ is bonded to two equivalent C4- and four equivalent N3- atoms to form DyC2N4 octahedra that share corners with six equivalent DyC2N4 octahedra, edges with four equivalent DyC2N4 octahedra, and edges with eight equivalent ThC4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Dy–C bond lengths are 2.56 Å. All Dy–N bond lengths are 2.59 Å. C4- is bonded to four equivalent Th4+ and two equivalent Dy3+ atoms to form CDy2Th4 octahedra that share corners with six equivalent CDy2Th4 octahedra, edges with four equivalent CDy2Th4 octahedra, and edges with eight equivalent NDy4Th2 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to two equivalent Th4+ and four equivalent Dy3+ atoms to form NDy4Th2 octahedra that share corners with six equivalent NDy4Th2 octahedra, edges with four equivalent NDy4Th2 octahedra, and edges with eight equivalent CDy2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Si3Pt by Materials Project

Th2PtSi3 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 3.09–3.22 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 3.14–3.22 Å. Pt4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Pt–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 Pt4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a distorted single-bond geometry to six Th4+, one Pt4+, 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 ThSiRu2C by Materials Project

ThRu2SiC 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 3.16 Å. All Th–C bond lengths are 2.74 Å. Ru2+ is bonded to three equivalent Si4- and one C4- atom to form a mixture of distorted edge and corner-sharing RuSi3C tetrahedra. All Ru–Si bond lengths are 2.52 Å. The Ru–C bond length is 1.90 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Th4+ and six equivalent Ru2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Ru2+ atoms to form a mixture of edge and corner-sharing CTh4Ru2 octahedra. The corner-sharing octahedral tilt angles are 25°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErThCN by Materials Project

ThErCN is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th4+ is bonded to four equivalent C4- and two equivalent N3- atoms to form ThC4N2 octahedra that share corners with six equivalent ThC4N2 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight equivalent ErC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.58 Å. Both Th–N bond lengths are 2.54 Å. Er3+ is bonded to two equivalent C4- and four equivalent N3- atoms to form ErC2N4 octahedra that share corners with six equivalent ErC2N4 octahedra, edges with four equivalent ErC2N4 octahedra, and edges with eight equivalent ThC4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Er–C bond lengths are 2.54 Å. All Er–N bond lengths are 2.58 Å. C4- is bonded to four equivalent Th4+ and two equivalent Er3+ atoms to form CEr2Th4 octahedra that share corners with six equivalent CEr2Th4 octahedra, edges with four equivalent CEr2Th4 octahedra, and edges with eight equivalent NEr4Th2 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to two equivalent Th4+ and four equivalent Er3+ atoms to form NEr4Th2 octahedra that share corners with six equivalent NEr4Th2 octahedra, edges with four equivalent NEr4Th2 octahedra, and edges with eight equivalent CEr2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Si3Rh by Materials Project

Th2RhSi3 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 six shorter (3.15 Å) and two longer (3.17 Å) Th–Si bond lengths. 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 3.17–3.21 Å. Rh4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.37 Å) and two longer (2.42 Å) Rh–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 Rh4+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a distorted single-bond geometry to six Th4+, one Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.38 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 Th2Si3Ir by Materials Project

Th2IrSi3 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 six shorter (3.16 Å) and two longer (3.17 Å) Th–Si bond lengths. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are eight shorter (3.18 Å) and two longer (3.21 Å) Th–Si bond lengths. Ir4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Ir–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 Ir4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to six Th4+, one Ir4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.

36 MATERIALS SCIENCE↗