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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U2AsSe by Materials Project

U2AsSe is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded to three As and three Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.88 Å) and two longer (2.89 Å) U–As bond lengths. There are two shorter (2.89 Å) and one longer (2.90 Å) U–Se bond lengths. In the second U site, U is bonded to three As and three Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.88 Å) and one longer (2.89 Å) U–As bond lengths. There are two shorter (2.89 Å) and one longer (2.90 Å) U–Se bond lengths. In the third U site, U is bonded to three As and three Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.88 Å) and two longer (2.89 Å) U–As bond lengths. There are two shorter (2.89 Å) and one longer (2.91 Å) U–Se bond lengths. In the fourth U site, U is bonded to three As and three Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.88 Å) and two longer (2.89 Å) U–As bond lengths. There are two shorter (2.89 Å) and one longer (2.90 Å) U–Se bond lengths. There are two inequivalent As sites. In the first As site, As is bonded to six U atoms to form AsU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight SeU6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second As site, As is bonded to six U atoms to form AsU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight SeU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two inequivalent Se sites. In the first Se site, Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent AsU6 octahedra, corners with four equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight AsU6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second Se site, Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent AsU6 octahedra, corners with four equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight AsU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2AsSe by Materials Project

U2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to two equivalent As and four equivalent Se atoms to form a mixture of corner and edge-sharing UAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–As bond lengths are 2.88 Å. All U–Se bond lengths are 2.88 Å. In the second U site, U is bonded to four equivalent As and two equivalent Se atoms to form UAs4Se2 octahedra that share corners with six equivalent UAs4Se2 octahedra and edges with twelve UAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–As bond lengths are 2.88 Å. Both U–Se bond lengths are 2.88 Å. As is bonded to six U atoms to form AsU6 octahedra that share corners with six equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with six equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2AsSe by Materials Project

U2AsSe is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded in a body-centered cubic geometry to four equivalent As and four equivalent Se atoms. All U–As bond lengths are 3.03 Å. All U–Se bond lengths are 3.09 Å. As is bonded in a body-centered cubic geometry to eight equivalent U atoms. Se is bonded in a body-centered cubic geometry to eight equivalent U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2AsSe by Materials Project

U2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are six inequivalent U sites. In the first U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the second U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the third U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the fourth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the fifth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the sixth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. As is bonded to six U atoms to form AsU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent AsU6 octahedra, corners with four equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗