Materials Data on RbCd4As3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1694564· OSTI ID:1694564

RbCd4As3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent As3- atoms to form RbAs6 octahedra that share corners with twelve CdAs4 tetrahedra, edges with six equivalent RbAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Rb–As bond lengths are 3.57 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with three equivalent RbAs6 octahedra, corners with ten CdAs4 tetrahedra, edges with three equivalent RbAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are three shorter (2.71 Å) and one longer (3.23 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent RbAs6 octahedra, corners with twelve CdAs4 tetrahedra, and edges with six CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are one shorter (2.68 Å) and three longer (2.88 Å) Cd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Rb1+ and four Cd2+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight Cd2+ atoms.

• 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: 1694564
• Report Number(s): mp-1086664
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cd-Rb
RbCd4As3
crystal structure