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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UTeSe by Materials Project

USeTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 5-coordinate geometry to six equivalent Te2- and five equivalent Se2- atoms. There are a spread of U–Te bond distances ranging from 3.34–3.73 Å. There are a spread of U–Se bond distances ranging from 2.98–3.11 Å. Te2- is bonded in a 3-coordinate geometry to six equivalent U4+, two equivalent Te2-, and six equivalent Se2- atoms. Both Te–Te bond lengths are 3.02 Å. There are a spread of Te–Se bond distances ranging from 3.37–3.49 Å. Se2- is bonded to five equivalent U4+ and six equivalent Te2- atoms to form a mixture of distorted face and corner-sharing SeU5Te6 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2TeSe by Materials Project

U2TeSe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to three equivalent Te and three equivalent Se atoms to form a mixture of edge and corner-sharing UTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–Te bond lengths are 3.09 Å. All U–Se bond lengths are 2.87 Å. Te is bonded to six equivalent U atoms to form TeU6 octahedra that share corners with six equivalent SeU6 octahedra, edges with six equivalent TeU6 octahedra, and edges with six equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 6°. Se is bonded to six equivalent U atoms to form SeU6 octahedra that share corners with six equivalent TeU6 octahedra, edges with six equivalent TeU6 octahedra, and edges with six equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4TeSe7 by Materials Project

U4TeSe7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to one Te2- and eight Se2- atoms. The U–Te bond length is 3.28 Å. There are a spread of U–Se bond distances ranging from 2.84–3.17 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.25 Å. In the third U4+ site, U4+ is bonded in a 9-coordinate geometry to two equivalent Te2- and seven Se2- atoms. Both U–Te bond lengths are 3.18 Å. There are a spread of U–Se bond distances ranging from 2.87–3.34 Å. In the fourth U4+ site, U4+ is bonded in a 9-coordinate geometry to two equivalent Te2- and seven Se2- atoms. Both U–Te bond lengths are 3.30 Å. There are a spread of U–Se bond distances ranging from 2.85–3.10 Å. Te2- is bonded in a 7-coordinate geometry to five U4+ and two equivalent Se2- atoms. Both Te–Se bond lengths are 3.31 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U4+ atoms to form distorted corner-sharing SeU4 tetrahedra. In the second Se2- site, Se2- is bonded to four U4+ atoms to form distorted corner-sharing SeU4 tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ and two equivalent Te2- atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTeSe by Materials Project

USeTe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two USeTe sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a body-centered cubic geometry to four equivalent Te2- and four equivalent Se2- atoms. There are two shorter (3.18 Å) and two longer (3.20 Å) U–Te bond lengths. All U–Se bond lengths are 2.95 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent U4+ atoms. Se2- is bonded in a 4-coordinate geometry to four equivalent U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTeSe by Materials Project

USeTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to five equivalent Te2- and four equivalent Se2- atoms. There are four shorter (3.25 Å) and one longer (3.31 Å) U–Te bond lengths. There are a spread of U–Se bond distances ranging from 2.89–2.97 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent U4+, two equivalent Te2-, and six equivalent Se2- atoms. Both Te–Te bond lengths are 3.67 Å. There are a spread of Te–Se bond distances ranging from 3.42–3.91 Å. Se2- is bonded to four equivalent U4+ and six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing SeU4Te6 tetrahedra.

36 MATERIALS SCIENCE↗