U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(BeAs)2 by Materials Project
Abstract
Ca(BeAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent BeAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent BeAs4 tetrahedra. All Ca–As bond lengths are 2.95 Å. Be2+ is bonded to four equivalent As3- atoms to form BeAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent BeAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent BeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–49°. All Be–As bond lengths are 2.34 Å. As3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Be2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1018630
- 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-Be-Ca; Ca(BeAs)2; crystal structure
- OSTI Identifier:
- 1350335
- DOI:
- https://doi.org/10.17188/1350335
Citation Formats
Materials Data on Ca(BeAs)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350335.
Materials Data on Ca(BeAs)2 by Materials Project. United States. doi:https://doi.org/10.17188/1350335
2020.
"Materials Data on Ca(BeAs)2 by Materials Project". United States. doi:https://doi.org/10.17188/1350335. https://www.osti.gov/servlets/purl/1350335. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1350335,
title = {Materials Data on Ca(BeAs)2 by Materials Project},
abstractNote = {Ca(BeAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent BeAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent BeAs4 tetrahedra. All Ca–As bond lengths are 2.95 Å. Be2+ is bonded to four equivalent As3- atoms to form BeAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent BeAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent BeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–49°. All Be–As bond lengths are 2.34 Å. As3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Be2+ atoms.},
doi = {10.17188/1350335},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}