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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThC2 by Materials Project

ThC2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Th4+ is bonded to six equivalent C2- atoms to form ThC6 octahedra that share corners with twelve equivalent ThC6 octahedra and corners with six equivalent CTh3C tetrahedra. The corner-sharing octahedral tilt angles are 74°. All Th–C bond lengths are 2.57 Å. C2- is bonded to three equivalent Th4+ and one C2- atom to form CTh3C tetrahedra that share corners with three equivalent ThC6 octahedra and corners with fifteen equivalent CTh3C tetrahedra. The corner-sharing octahedral tilt angles are 67°. The C–C bond length is 1.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThC by Materials Project

ThC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.68 Å. C4- is bonded to six equivalent Th4+ atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThC2 by Materials Project

ThC2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent C2- atoms to form ThC8 hexagonal bipyramids that share corners with eight equivalent CTh4C trigonal bipyramids and edges with twelve equivalent ThC8 hexagonal bipyramids. There are four shorter (2.61 Å) and four longer (2.69 Å) Th–C bond lengths. C2- is bonded to four equivalent Th4+ and one C2- atom to form distorted CTh4C trigonal bipyramids that share corners with four equivalent ThC8 hexagonal bipyramids, corners with sixteen equivalent CTh4C trigonal bipyramids, and edges with six equivalent CTh4C trigonal bipyramids. The C–C bond length is 1.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThC2 by Materials Project

ThC2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten equivalent C2- atoms. There are a spread of Th–C bond distances ranging from 2.44–2.97 Å. C2- is bonded in a 6-coordinate geometry to five equivalent Th4+ and one C2- atom. The C–C bond length is 1.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThC by Materials Project

ThC is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Th–C bond lengths are 2.77 Å. C4- is bonded in a body-centered cubic geometry to eight equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th5C4 by Materials Project

Th5C4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Th5C4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Th sites. In the first Th site, Th is bonded to six C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.62 Å) and three longer (2.79 Å) Th–C bond lengths. In the second Th site, Th is bonded to six equivalent C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–C bond lengths are 2.70 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent C atoms. All Th–C bond lengths are 2.50 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th4C3 by Materials Project

Th4C3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Th4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Th sites. In the first Th site, Th is bonded to six C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.64 Å) and three longer (2.79 Å) Th–C bond lengths. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent C atoms. All Th–C bond lengths are 2.49 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second C site, C is bonded to six equivalent Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2C3 by Materials Project

Th2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th4+ is bonded in a 6-coordinate geometry to nine equivalent C+2.67- atoms. There are a spread of Th–C bond distances ranging from 2.59–2.92 Å. C+2.67- is bonded to six equivalent Th4+ and one C+2.67- atom to form a mixture of distorted edge, face, and corner-sharing CTh6C trigonal bipyramids. The C–C bond length is 1.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th5C by Materials Project

CTh5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded to twelve Th atoms to form ThTh12 cuboctahedra that share corners with nine equivalent ThTh12 cuboctahedra, corners with six equivalent CTh6 octahedra, edges with fifteen ThTh12 cuboctahedra, faces with twelve ThTh12 cuboctahedra, and a faceface with one CTh6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Th–Th bond distances ranging from 3.58–3.71 Å. In the second Th site, Th is bonded to twelve Th atoms to form a mixture of edge, corner, and face-sharing ThTh12 cuboctahedra. All Th–Th bond lengths are 3.59 Å. In the third Th site, Th is bonded in a distorted T-shaped geometry to three equivalent Th and three equivalent C atoms. All Th–C bond lengths are 2.57 Å. C is bonded to six equivalent Th atoms to form CTh6 octahedra that share corners with twelve equivalent ThTh12 cuboctahedra, edges with six equivalent CTh6 octahedra, and faces with two equivalent ThTh12 cuboctahedra.

36 MATERIALS SCIENCE↗