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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce(YS2)3 by Materials Project

Ce(YS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.04 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Y–S bond distances ranging from 2.70–2.94 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Y–S bond distances ranging from 2.67–2.80 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Y–S bond distances ranging from 2.67–2.79 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the second S2- site, S2- is bonded to one Ce3+ and three Y3+ atoms to form distorted SCeY3 trigonal pyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with four SCe3Y2 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with three equivalent SCe2Y3 square pyramids, and edges with two equivalent SCe3Y2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ce3+ and two equivalent Y3+ atoms to form distorted SCe3Y2 trigonal bipyramids that share corners with four equivalent SCe2Y3 square pyramids, corners with two equivalent SCe2Y3 trigonal bipyramids, a cornercorner with one SCeY3 trigonal pyramid, an edgeedge with one SCe2Y3 square pyramid, edges with seven SCe3Y2 trigonal bipyramids, and edges with two equivalent SCeY3 trigonal pyramids. In the fifth S2- site, S2- is bonded to two equivalent Ce3+ and three Y3+ atoms to form distorted SCe2Y3 trigonal bipyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with two equivalent SCe3Y2 trigonal bipyramids, corners with three equivalent SCeY3 trigonal pyramids, an edgeedge with one SCe2Y3 square pyramid, and edges with five SCe3Y2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ce3+ and three equivalent Y3+ atoms to form distorted SCe2Y3 square pyramids that share corners with six SCe2Y3 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with four equivalent SCe2Y3 square pyramids, edges with two SCe2Y3 trigonal bipyramids, and edges with three equivalent SCeY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(YS2)11 by Materials Project

Ce4(YS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.92–3.06 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.43 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Y–S bond distances ranging from 2.70–2.89 Å. In the second Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.65–2.79 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.66–2.80 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.66–2.78 Å. In the fifth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.66–2.78 Å. In the sixth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Y–S bond lengths are 2.75 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 trigonal bipyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with two equivalent SCe3Y2 trigonal bipyramids, corners with two SCeY3 trigonal pyramids, an edgeedge with one SCe2Y3 square pyramid, edges with five SCe2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third S site, S is bonded in a 4-coordinate geometry to one Ce and three Y atoms. In the fourth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with six SCe2Y3 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with four SCe2Y3 square pyramids, edges with two SCe2Y3 trigonal bipyramids, and an edgeedge with one SCeY3 trigonal pyramid. In the fifth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with four SCe3Y2 trigonal bipyramids, edges with five SCe2Y3 square pyramids, an edgeedge with one SCe3Y2 trigonal bipyramid, and edges with two equivalent SCeY3 trigonal pyramids. In the sixth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with four SCe2Y3 square pyramids, corners with two equivalent SCe3Y2 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with four SCe2Y3 square pyramids, and edges with three SCe3Y2 trigonal bipyramids. In the seventh S site, S is bonded to three Ce and two equivalent Y atoms to form distorted SCe3Y2 trigonal bipyramids that share corners with six SCe2Y3 square pyramids, corners with four equivalent SY4 trigonal pyramids, edges with two SCe2Y3 square pyramids, edges with six SCe2Y3 trigonal bipyramids, and edges with three SCeY3 trigonal pyramids. In the eighth S site, S is bonded to one Ce and three Y atoms to form SCeY3 trigonal pyramids that share corners with four SCe2Y3 square pyramids, corners with two SCe2Y3 trigonal bipyramids, corners with five SCeY3 trigonal pyramids, edges with three SCe2Y3 square pyramids, and edges with two equivalent SCe3Y2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth S site, S is bonded to four Y atoms to form distorted SY4 trigonal pyramids that share corners with five SCe2Y3 trigonal bipyramids, corners with five SCeY3 trigonal pyramids, edges with three SCe2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the eleventh S site, S is bonded to three Ce and two equivalent Y atoms to form distorted SCe3Y2 trigonal bipyramids that share corners with four SCe2Y3 square pyramids, corners with two equivalent SCe2Y3 trigonal bipyramids, a cornercorner with one SCeY3 trigonal pyramid, edges with three SCe2Y3 square pyramids, and edges with five SCe2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY4S7 by Materials Project

CeY4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three YS6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent YS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Ce–S bond distances ranging from 2.76–2.92 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent CeS6 octahedra, corners with four YS6 octahedra, an edgeedge with one CeS6 octahedra, edges with three equivalent YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Y–S bond distances ranging from 2.75–2.98 Å. In the second Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six YS6 octahedra, edges with four YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Y–S bond distances ranging from 2.76–2.99 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Y–S bond distances ranging from 2.68–2.86 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one CeS6 octahedra, a cornercorner with one YS6 octahedra, corners with four YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, and edges with six YS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–S bond distances ranging from 2.69–2.77 Å. There are seven inequivalent S sites. In the first S site, S is bonded to one Ce and three Y atoms to form SCeY3 tetrahedra that share corners with three SCeY3 tetrahedra, corners with nine SCeY4 trigonal bipyramids, and edges with four SCe2Y3 trigonal bipyramids. In the second S site, S is bonded to four Y atoms to form distorted SY4 tetrahedra that share corners with three SCeY3 tetrahedra, corners with nine SCeY4 trigonal bipyramids, and edges with four SCeY4 trigonal bipyramids. In the third S site, S is bonded to one Ce and four Y atoms to form SCeY4 trigonal bipyramids that share corners with five SCeY3 tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SY4 tetrahedra, and edges with five SCeY4 trigonal bipyramids. In the fourth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 trigonal bipyramids that share corners with five SCeY3 tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SCeY3 tetrahedra, and edges with five SCeY4 trigonal bipyramids. In the fifth S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SCeY3 tetrahedra, corners with six SCeY4 trigonal bipyramids, edges with three SCeY3 tetrahedra, and edges with six SCe2Y3 trigonal bipyramids. In the sixth S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with six SCeY4 trigonal bipyramids, edges with three SCeY3 tetrahedra, and edges with six SCeY4 trigonal bipyramids. In the seventh S site, S is bonded in a square co-planar geometry to two equivalent Ce and two equivalent Y atoms.

36 MATERIALS SCIENCE↗