U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on RbCd4As3 by Materials Project
Abstract
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+ andmore »
- Publication Date:
- Other Number(s):
- mp-1086664
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Cd-Rb; RbCd4As3; crystal structure
- OSTI Identifier:
- 1694564
- DOI:
- https://doi.org/10.17188/1694564
Citation Formats
Materials Data on RbCd4As3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1694564.
Materials Data on RbCd4As3 by Materials Project. United States. doi:https://doi.org/10.17188/1694564
2020.
"Materials Data on RbCd4As3 by Materials Project". United States. doi:https://doi.org/10.17188/1694564. https://www.osti.gov/servlets/purl/1694564. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1694564,
title = {Materials Data on RbCd4As3 by Materials Project},
abstractNote = {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.},
doi = {10.17188/1694564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}