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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd10US16 by Materials Project

UNd10S16 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. U3+ is bonded to eight S2- atoms to form distorted US8 hexagonal bipyramids that share corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are four shorter (2.83 Å) and four longer (3.01 Å) U–S bond lengths. There are three inequivalent Nd+2.90+ sites. In the first Nd+2.90+ site, Nd+2.90+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.18 Å. In the second Nd+2.90+ site, Nd+2.90+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent NdS8 hexagonal bipyramids, edges with two equivalent US8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.85–3.05 Å. In the third Nd+2.90+ site, Nd+2.90+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with four NdS8 hexagonal bipyramids, edges with two equivalent NdS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with four NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.86–3.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd+2.90+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four equivalent SNd5U octahedra, corners with four equivalent SNd5 square pyramids, a cornercorner with one SNd5 trigonal bipyramid, edges with two equivalent SNd5U octahedra, edges with two equivalent SNd5 square pyramids, and edges with three equivalent SNd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–54°. In the second S2- site, S2- is bonded to five Nd+2.90+ atoms to form distorted SNd5 square pyramids that share corners with four equivalent SNd5U octahedra, corners with four equivalent SNd5 square pyramids, corners with four equivalent SNd5 trigonal bipyramids, an edgeedge with one SNd5U octahedra, edges with two equivalent SNd5 trigonal bipyramids, faces with two equivalent SNd5U octahedra, and a faceface with one SNd5 square pyramid. The corner-sharing octahedra tilt angles range from 13–53°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one U3+ and five Nd+2.90+ atoms. In the fourth S2- site, S2- is bonded to one U3+ and five Nd+2.90+ atoms to form distorted SNd5U octahedra that share corners with three equivalent SNd5U octahedra, corners with four equivalent SNd5 square pyramids, corners with four equivalent SNd5 trigonal bipyramids, edges with two equivalent SNd5U octahedra, an edgeedge with one SNd5 square pyramid, edges with two equivalent SNd5 trigonal bipyramids, a faceface with one SNd5U octahedra, and faces with two equivalent SNd5 square pyramids. The corner-sharing octahedra tilt angles range from 17–45°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2US5 by Materials Project

UNd2S5 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 2.67–2.87 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.92–3.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U4+ and two equivalent Nd3+ atoms to form distorted SNd2U2 trigonal pyramids that share corners with six SNd4U square pyramids, corners with two equivalent SNd4U trigonal bipyramids, corners with six equivalent SNd2U2 trigonal pyramids, edges with three SNd4U square pyramids, edges with two equivalent SNd4U trigonal bipyramids, and an edgeedge with one SNd2U2 trigonal pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Nd3+ atoms to form distorted SNd4U trigonal bipyramids that share corners with six SNd4U square pyramids, corners with four equivalent SNd4U trigonal bipyramids, corners with four equivalent SNd2U2 trigonal pyramids, edges with six SNd4U square pyramids, and edges with four equivalent SNd2U2 trigonal pyramids. In the third S2- site, S2- is bonded to one U4+ and four equivalent Nd3+ atoms to form SNd4U square pyramids that share corners with four equivalent SNd4U square pyramids, corners with five equivalent SNd4U trigonal bipyramids, corners with eight equivalent SNd2U2 trigonal pyramids, edges with three SNd4U square pyramids, edges with two equivalent SNd4U trigonal bipyramids, edges with two equivalent SNd2U2 trigonal pyramids, and a faceface with one SNd4U square pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Nd3+ atoms to form distorted SNd4U square pyramids that share corners with eight SNd4U square pyramids, a cornercorner with one SNd4U trigonal bipyramid, corners with four equivalent SNd2U2 trigonal pyramids, an edgeedge with one SNd4U square pyramid, edges with four equivalent SNd4U trigonal bipyramids, edges with four equivalent SNd2U2 trigonal pyramids, and a faceface with one SNd4U square pyramid.

36 MATERIALS SCIENCE↗