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°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284110
- Report Number(s):
- mp-685138
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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