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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce10US16 by Materials Project

UCe10S16 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. U is bonded to eight S atoms to form distorted US8 hexagonal bipyramids that share corners with eight CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight CeS8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (2.96 Å) U–S bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to eight S atoms to form distorted CeS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six CeS8 hexagonal bipyramids, edges with four CeS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.82–3.12 Å. In the second Ce site, Ce is bonded to eight S atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight CeS8 hexagonal bipyramids, edges with two equivalent US8 hexagonal bipyramids, and faces with eight CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.83–3.01 Å. In the third Ce site, Ce is bonded to eight S atoms to form distorted CeS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six CeS8 hexagonal bipyramids, edges with four CeS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.84–3.10 Å. There are four inequivalent S sites. In the first S site, S is bonded to five Ce atoms to form SCe5 square pyramids that share corners with eight SCe5U octahedra, corners with four equivalent SCe5 square pyramids, corners with four equivalent SCe5 trigonal bipyramids, edges with three SCe5U octahedra, edges with two equivalent SCe5 trigonal bipyramids, faces with two equivalent SCe5U octahedra, and a faceface with one SCe5 square pyramid. The corner-sharing octahedra tilt angles range from 12–53°. In the second S site, S is bonded to one U and five Ce atoms to form distorted SCe5U octahedra that share corners with seven SCe5U octahedra, corners with four equivalent SCe5 square pyramids, corners with four equivalent SCe5 trigonal bipyramids, edges with three SCe5U octahedra, edges with two equivalent SCe5 square pyramids, an edgeedge with one SCe5 trigonal bipyramid, faces with three SCe5U octahedra, and faces with two equivalent SCe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–49°. In the third S site, S is bonded to five Ce atoms to form SCe5 trigonal bipyramids that share corners with eight SCe5U octahedra, corners with four equivalent SCe5 square pyramids, a cornercorner with one SCe5 trigonal bipyramid, edges with three SCe5U octahedra, edges with two equivalent SCe5 square pyramids, edges with three equivalent SCe5 trigonal bipyramids, and faces with two equivalent SCe5U octahedra. The corner-sharing octahedra tilt angles range from 20–53°. In the fourth S site, S is bonded to one U and five Ce atoms to form distorted SCe5U octahedra that share corners with seven SCe5U octahedra, corners with four equivalent SCe5 square pyramids, corners with four equivalent SCe5 trigonal bipyramids, edges with three SCe5U octahedra, an edgeedge with one SCe5 square pyramid, edges with two equivalent SCe5 trigonal bipyramids, faces with three SCe5U octahedra, and faces with two equivalent SCe5 square pyramids. The corner-sharing octahedra tilt angles range from 16–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeU2S5 by Materials Project

U2CeS5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ 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 2.64–2.84 Å. In the second U+3.50+ site, U+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.81–3.01 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–2.99 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three U+3.50+ and two equivalent Ce3+ atoms to form SCe2U3 square pyramids that share corners with four equivalent SCe2U3 square pyramids, corners with five equivalent SCe2U3 trigonal bipyramids, corners with eight SCeU3 trigonal pyramids, edges with three SCe2U3 square pyramids, edges with two equivalent SCe2U3 trigonal bipyramids, edges with two SCeU3 trigonal pyramids, and a faceface with one SCe2U3 square pyramid. In the second S2- site, S2- is bonded to three U+3.50+ and one Ce3+ atom to form distorted SCeU3 trigonal pyramids that share corners with six SCe2U3 square pyramids, corners with two equivalent SCe2U3 trigonal bipyramids, corners with six SCeU3 trigonal pyramids, edges with three SCe2U3 square pyramids, edges with two equivalent SCe2U3 trigonal bipyramids, and an edgeedge with one SCeU3 trigonal pyramid. In the third S2- site, S2- is bonded to three U+3.50+ and one Ce3+ atom to form distorted SCeU3 trigonal pyramids that share corners with six SCe2U3 square pyramids, corners with two equivalent SCe2U3 trigonal bipyramids, corners with six SCeU3 trigonal pyramids, edges with three SCe2U3 square pyramids, edges with two equivalent SCe2U3 trigonal bipyramids, and an edgeedge with one SCeU3 trigonal pyramid. In the fourth S2- site, S2- is bonded to three U+3.50+ and two equivalent Ce3+ atoms to form distorted SCe2U3 square pyramids that share corners with eight SCe2U3 square pyramids, a cornercorner with one SCe2U3 trigonal bipyramid, corners with four SCeU3 trigonal pyramids, an edgeedge with one SCe2U3 square pyramid, edges with four equivalent SCe2U3 trigonal bipyramids, edges with four SCeU3 trigonal pyramids, and a faceface with one SCe2U3 square pyramid. In the fifth S2- site, S2- is bonded to three U+3.50+ and two equivalent Ce3+ atoms to form distorted SCe2U3 trigonal bipyramids that share corners with six SCe2U3 square pyramids, corners with four equivalent SCe2U3 trigonal bipyramids, corners with four SCeU3 trigonal pyramids, edges with six SCe2U3 square pyramids, and edges with four SCeU3 trigonal pyramids.

36 MATERIALS SCIENCE↗