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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UFeSe3 by Materials Project

UFeSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–3.14 Å. Fe3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.50 Å) and four longer (2.63 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent U3+ and two equivalent Fe3+ atoms to form distorted corner-sharing SeU2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2FeSe5 by Materials Project

U2FeSe5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U+3.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.79–3.20 Å. Fe3+ is bonded to six Se2- atoms to form corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.61 Å) and two longer (2.62 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent U+3.50+ atoms to form distorted edge-sharing SeU4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent U+3.50+ and one Fe3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U8FeSe17 by Materials Project

U8FeSe17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.88+ sites. In the first U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–3.02 Å. In the second U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–2.94 Å. In the third U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.80–3.11 Å. Fe3+ is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.41 Å) and four longer (2.56 Å) Fe–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.88+ atoms to form distorted SeU4 trigonal pyramids that share corners with two equivalent SeU6 octahedra, corners with six equivalent SeU3Fe tetrahedra, edges with two equivalent SeU3Fe tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 38°. In the second Se2- site, Se2- is bonded to six U+3.88+ atoms to form SeU6 octahedra that share corners with four equivalent SeU3Fe tetrahedra and corners with four equivalent SeU4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the fourth Se2- site, Se2- is bonded to three U+3.88+ and one Fe3+ atom to form distorted SeU3Fe tetrahedra that share a cornercorner with one SeU6 octahedra, corners with five equivalent SeU3Fe tetrahedra, corners with three equivalent SeU4 trigonal pyramids, edges with two equivalent SeU3Fe tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+3.88+ and one Fe3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms.

36 MATERIALS SCIENCE↗