Materials Data on AsRhSe by Materials Project

Dataset · Sat May 09 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1689633· OSTI ID:1689633

RhAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh3+ is bonded to three equivalent As1- and three equivalent Se2- atoms to form RhAs3Se3 octahedra that share corners with twelve equivalent RhAs3Se3 octahedra, corners with three equivalent AsRh3Se tetrahedra, and corners with three equivalent SeAsRh3 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Rh–As bond lengths are 2.48 Å. All Rh–Se bond lengths are 2.53 Å. As1- is bonded to three equivalent Rh3+ and one Se2- atom to form distorted AsRh3Se tetrahedra that share corners with three equivalent RhAs3Se3 octahedra, corners with six equivalent AsRh3Se tetrahedra, and corners with nine equivalent SeAsRh3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–Se bond length is 2.47 Å. Se2- is bonded to three equivalent Rh3+ and one As1- atom to form SeAsRh3 tetrahedra that share corners with three equivalent RhAs3Se3 octahedra, corners with six equivalent SeAsRh3 tetrahedra, and corners with nine equivalent AsRh3Se tetrahedra. The corner-sharing octahedral tilt angles are 79°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1689633
• Report Number(s): mp-1228724
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Rh-Se
AsRhSe
crystal structure