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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr10US16 by Materials Project

UPr10S16 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 four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.01 Å) U–S bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.19 Å. In the second Pr site, Pr is bonded to eight S atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent PrS8 hexagonal bipyramids, edges with two equivalent US8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.88–3.07 Å. In the third Pr site, Pr is bonded to eight S atoms to form distorted PrS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with four PrS8 hexagonal bipyramids, edges with two equivalent PrS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with four PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.15 Å. There are four inequivalent S sites. In the first S site, S is bonded to five Pr atoms to form SPr5 square pyramids that share corners with eight SPr5U octahedra, corners with four equivalent SPr5 square pyramids, corners with four equivalent SPr5 trigonal bipyramids, edges with three SPr5U octahedra, edges with two equivalent SPr5 trigonal bipyramids, faces with two equivalent SPr5U octahedra, and a faceface with one SPr5 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 Pr atoms to form distorted SPr5U octahedra that share corners with seven SPr5U octahedra, corners with four equivalent SPr5 square pyramids, corners with four equivalent SPr5 trigonal bipyramids, edges with three SPr5U octahedra, edges with two equivalent SPr5 square pyramids, an edgeedge with one SPr5 trigonal bipyramid, faces with three SPr5U octahedra, and faces with two equivalent SPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–50°. In the third S site, S is bonded to five Pr atoms to form SPr5 trigonal bipyramids that share corners with eight SPr5U octahedra, corners with four equivalent SPr5 square pyramids, a cornercorner with one SPr5 trigonal bipyramid, edges with three SPr5U octahedra, edges with two equivalent SPr5 square pyramids, edges with three equivalent SPr5 trigonal bipyramids, and faces with two equivalent SPr5U octahedra. The corner-sharing octahedra tilt angles range from 21–53°. In the fourth S site, S is bonded to one U and five Pr atoms to form distorted SPr5U octahedra that share corners with seven SPr5U octahedra, corners with four equivalent SPr5 square pyramids, corners with four equivalent SPr5 trigonal bipyramids, edges with three SPr5U octahedra, an edgeedge with one SPr5 square pyramid, edges with two equivalent SPr5 trigonal bipyramids, faces with three SPr5U octahedra, and faces with two equivalent SPr5 square pyramids. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2US5 by Materials Project

UPr2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ 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 2.67–2.88 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.94–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U4+ and two equivalent Pr3+ atoms to form distorted SPr2U2 trigonal pyramids that share corners with six SPr4U square pyramids, corners with two equivalent SPr4U trigonal bipyramids, corners with six equivalent SPr2U2 trigonal pyramids, edges with three SPr4U square pyramids, edges with two equivalent SPr4U trigonal bipyramids, and an edgeedge with one SPr2U2 trigonal pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Pr3+ atoms to form distorted SPr4U trigonal bipyramids that share corners with six SPr4U square pyramids, corners with four equivalent SPr4U trigonal bipyramids, corners with four equivalent SPr2U2 trigonal pyramids, edges with six SPr4U square pyramids, and edges with four equivalent SPr2U2 trigonal pyramids. In the third S2- site, S2- is bonded to one U4+ and four equivalent Pr3+ atoms to form SPr4U square pyramids that share corners with four equivalent SPr4U square pyramids, corners with five equivalent SPr4U trigonal bipyramids, corners with eight equivalent SPr2U2 trigonal pyramids, edges with three SPr4U square pyramids, edges with two equivalent SPr4U trigonal bipyramids, edges with two equivalent SPr2U2 trigonal pyramids, and a faceface with one SPr4U square pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Pr3+ atoms to form distorted SPr4U square pyramids that share corners with eight SPr4U square pyramids, a cornercorner with one SPr4U trigonal bipyramid, corners with four equivalent SPr2U2 trigonal pyramids, an edgeedge with one SPr4U square pyramid, edges with four equivalent SPr4U trigonal bipyramids, edges with four equivalent SPr2U2 trigonal pyramids, and a faceface with one SPr4U square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrUS2 by Materials Project

UPrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to six equivalent S atoms to form US6 octahedra that share corners with six equivalent PrS6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All U–S bond lengths are 2.76 Å. Pr is bonded to six equivalent S atoms to form PrS6 octahedra that share corners with six equivalent US6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Pr–S bond lengths are 2.89 Å. S is bonded to three equivalent U and three equivalent Pr atoms to form a mixture of edge and corner-sharing SPr3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗