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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaUS3 by Materials Project

BaUS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.63 Å. U4+ is bonded to six S2- atoms to form corner-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of U–S bond distances ranging from 2.67–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent U4+ atoms to form distorted corner-sharing SBa2U2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaU2S5 by Materials Project

BaU2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.47 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–3.01 Å. In the second U4+ site, 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 2.70–2.88 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four U4+ atoms to form distorted SU4 trigonal pyramids that share corners with two equivalent SBa2U3 trigonal bipyramids, corners with two equivalent SU4 trigonal pyramids, edges with two equivalent SBa2U3 trigonal bipyramids, and an edgeedge with one SU4 trigonal pyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three U4+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three U4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three U4+ atoms to form distorted SBa2U3 trigonal bipyramids that share corners with four equivalent SBa2U3 trigonal bipyramids, corners with two equivalent SU4 trigonal pyramids, and edges with two equivalent SU4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2US6 by Materials Project

Ba2US6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.71 Å. U4+ is bonded to eight S+1.33- atoms to form distorted corner-sharing US8 hexagonal bipyramids. There are four shorter (2.75 Å) and four longer (2.83 Å) U–S bond lengths. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one U4+, and one S+1.33- atom. The S–S bond length is 2.09 Å. In the second S+1.33- site, S+1.33- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent U4+ atoms.

36 MATERIALS SCIENCE↗