Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Th”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2Th(NO3)6 by Materials Project

Rb2Th(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.34 Å. Th4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Th–O bond distances ranging from 2.58–2.62 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 1.23–1.30 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 one Rb1+, one Th4+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Th4+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2ThO6 by Materials Project

ThCe2O6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.41 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.37 Å) and six longer (2.39 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ThF6 by Materials Project

Na2ThF6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.53 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.43 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing FNa2Th2 tetrahedra. In the second F1- site, F1- is bonded to three equivalent Na1+ and one Th4+ atom to form a mixture of corner and edge-sharing FNa3Th tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Th(Si2O5)3 by Materials Project

Cs2Th(Si2O5)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.34–3.77 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (3.27 Å) and three longer (3.47 Å) Cs–O bond lengths. Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.29–2.33 Å. There are four 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 33°. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Th4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaThTe4 by Materials Project

BaThTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.70 Å. 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 3.19–3.47 Å. There are three inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Th4+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Th4+, and one Te+1.50- atom. The Te–Te bond length is 2.81 Å. In the third Te+1.50- site, Te+1.50- is bonded to three equivalent Ba2+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing TeBa3Th2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThTaN3 by Materials Project

ThTaN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Th–N bond distances ranging from 2.39–2.62 Å. Ta5+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.07 Å) and four longer (2.16 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Th4+ and two equivalent Ta5+ atoms to form distorted corner-sharing NTh2Ta2 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCrSe3 by Materials Project

ThCrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.92–3.25 Å. Cr2+ is bonded to six Se2- atoms to form corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–Se bond distances ranging from 2.54–2.82 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Th4+ and two equivalent Cr2+ atoms to form distorted corner-sharing SeTh2Cr2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaCaTh(Si2O5)4 by Materials Project

RbNaCaTh(Si8O20) crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent NaO8 hexagonal bipyramids and edges with eight SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.04–3.21 Å. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent RbO12 cuboctahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.55 Å) and four longer (2.63 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.59 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.46 Å) Th–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one RbO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Na1+, one Th4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ca2+, one Th4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiThF5 by Materials Project

LiThF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.25 Å. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.61 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Th4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2ThS5 by Materials Project

ThSm2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 2.72–2.90 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.84–3.10 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form distorted SSm2Th2 trigonal pyramids that share corners with six SSm4Th square pyramids, corners with two equivalent SSm4Th trigonal bipyramids, corners with six equivalent SSm2Th2 trigonal pyramids, edges with three SSm4Th square pyramids, edges with two equivalent SSm4Th trigonal bipyramids, and an edgeedge with one SSm2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent Sm3+ atoms to form distorted SSm4Th trigonal bipyramids that share corners with six SSm4Th square pyramids, corners with four equivalent SSm4Th trigonal bipyramids, corners with four equivalent SSm2Th2 trigonal pyramids, edges with six SSm4Th square pyramids, and edges with four equivalent SSm2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent Sm3+ atoms to form SSm4Th square pyramids that share corners with four equivalent SSm4Th square pyramids, corners with five equivalent SSm4Th trigonal bipyramids, corners with eight equivalent SSm2Th2 trigonal pyramids, edges with three SSm4Th square pyramids, edges with two equivalent SSm4Th trigonal bipyramids, edges with two equivalent SSm2Th2 trigonal pyramids, and a faceface with one SSm4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent Sm3+ atoms to form distorted SSm4Th square pyramids that share corners with eight SSm4Th square pyramids, a cornercorner with one SSm4Th trigonal bipyramid, corners with four equivalent SSm2Th2 trigonal pyramids, an edgeedge with one SSm4Th square pyramid, edges with four equivalent SSm4Th trigonal bipyramids, edges with four equivalent SSm2Th2 trigonal pyramids, and a faceface with one SSm4Th square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaThUS5 by Materials Project

UThLaS5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U3+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.68–2.92 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.86–3.01 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.11 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent La3+ atoms to form distorted SLa2U2 tetrahedra that share corners with six SLa2Th2U square pyramids, corners with six SLa2U2 tetrahedra, corners with two equivalent SLa2Th2U trigonal bipyramids, edges with three SLa2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, and edges with two equivalent SLa2Th2U trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Th4+ atoms to form distorted STh2U2 tetrahedra that share corners with six SLa2Th2U square pyramids, corners with six SLa2U2 tetrahedra, corners with two equivalent SLa2Th2U trigonal bipyramids, edges with three SLa2Th2U square pyramids, an edgeedge with one SLa2U2 tetrahedra, and edges with two equivalent SLa2Th2U trigonal bipyramids. In the third S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent La3+ atoms to form distorted SLa2Th2U square pyramids that share corners with eight SLa2Th2U square pyramids, corners with four SLa2U2 tetrahedra, a cornercorner with one SLa2Th2U trigonal bipyramid, an edgeedge with one SLa2Th2U square pyramid, edges with four STh2U2 tetrahedra, edges with four equivalent SLa2Th2U trigonal bipyramids, and a faceface with one SLa2Th2U square pyramid. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent La3+ atoms to form distorted SLa2Th2U trigonal bipyramids that share corners with six SLa2Th2U square pyramids, corners with four SLa2U2 tetrahedra, corners with four equivalent SLa2Th2U trigonal bipyramids, edges with six SLa2Th2U square pyramids, and edges with four STh2U2 tetrahedra. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent La3+ atoms to form SLa2Th2U square pyramids that share corners with four equivalent SLa2Th2U square pyramids, corners with eight STh2U2 tetrahedra, corners with five equivalent SLa2Th2U trigonal bipyramids, edges with three SLa2Th2U square pyramids, edges with two SLa2U2 tetrahedra, edges with two equivalent SLa2Th2U trigonal bipyramids, and a faceface with one SLa2Th2U square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTh2F9 by Materials Project

KTh2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.83 Å. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.36–2.46 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one K1+ and two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ThCu2S5 by Materials Project

Ba2Cu2ThS5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.48 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share edges with two equivalent ThS6 octahedra and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.76 Å) and four longer (2.82 Å) Th–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent ThS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one Th4+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Th4+, and one Cu1+ atom. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Cu1+ atoms to form edge-sharing SBa4Cu2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThTaN3 by Materials Project

ThTaN3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Th–N bond distances ranging from 2.39–2.82 Å. Ta5+ is bonded to six N3- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are four shorter (2.09 Å) and two longer (2.11 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Th4+ and two equivalent Ta5+ atoms to form distorted corner-sharing NTh2Ta2 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YThC3 by Materials Project

ThYC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine C+2.33- atoms. There are a spread of Th–C bond distances ranging from 2.54–2.85 Å. Y3+ is bonded in a 6-coordinate geometry to six C+2.33- atoms. There are three shorter (2.55 Å) and three longer (2.67 Å) Y–C bond lengths. There are two inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded to two equivalent Th4+, two equivalent Y3+, and one C+2.33- atom to form distorted CY2Th2C trigonal bipyramids that share corners with twelve equivalent CY2Th4C pentagonal bipyramids, edges with three equivalent CY2Th4C pentagonal bipyramids, and edges with four equivalent CY2Th2C trigonal bipyramids. The C–C bond length is 1.38 Å. In the second C+2.33- site, C+2.33- is bonded to four equivalent Th4+, two equivalent Y3+, and one C+2.33- atom to form distorted CY2Th4C pentagonal bipyramids that share corners with eight equivalent CY2Th4C pentagonal bipyramids, corners with twelve equivalent CY2Th2C trigonal bipyramids, edges with two equivalent CY2Th4C pentagonal bipyramids, edges with three equivalent CY2Th2C trigonal bipyramids, and faces with four equivalent CY2Th4C pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThV2PbO8 by Materials Project

ThV2PbO8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.47 Å) Th–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Pb–O bond lengths are 2.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one V5+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZr2U2O10 by Materials Project

U2ThZr2O10 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.35 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.43 Å. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.51 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Th4+ atom to form OThU3 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3U tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form OZr3U tetrahedra that share corners with sixteen OZr3U tetrahedra and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OZrU3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Th4+ and one Zr4+ atom to form OTh3Zr tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3U tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr3U tetrahedra and edges with six OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one U4+ and three equivalent Th4+ atoms to form OTh3U tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OTh3Zr tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZr3U tetrahedra. In the eighth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OU4 tetrahedra. In the ninth O2- site, O2- is bonded to one Th4+ and three equivalent Zr4+ atoms to form OThZr3 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3Zr tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThTe2MoO9 by Materials Project

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

36 MATERIALS SCIENCE↗