U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaAs3 by Materials Project
Abstract
CaAs3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight As+0.67- atoms. There are a spread of Ca–As bond distances ranging from 3.02–3.33 Å. There are three inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded to one Ca2+ and three As+0.67- atoms to form distorted AsCaAs3 tetrahedra that share corners with six equivalent AsCa4As2 pentagonal pyramids and corners with five equivalent AsCa3As2 trigonal bipyramids. There are a spread of As–As bond distances ranging from 2.47–2.51 Å. In the second As+0.67- site, As+0.67- is bonded to four equivalent Ca2+ and two As+0.67- atoms to form distorted AsCa4As2 pentagonal pyramids that share corners with four equivalent AsCa4As2 pentagonal pyramids, corners with six equivalent AsCaAs3 tetrahedra, corners with seven equivalent AsCa3As2 trigonal bipyramids, edges with four equivalent AsCa4As2 pentagonal pyramids, and edges with three equivalent AsCa3As2 trigonal bipyramids. The As–As bond length is 2.50 Å. In the third As+0.67- site, As+0.67- is bonded to three equivalent Ca2+ and two As+0.67- atoms to form distorted AsCa3As2 trigonal bipyramids that share corners with seven equivalent AsCa4As2 pentagonal pyramids, corners with five equivalent AsCaAs3 tetrahedra, corners with two equivalent AsCa3As2 trigonal bipyramids,more »
- Publication Date:
- Other Number(s):
- mp-1900
- 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-Ca; CaAs3; crystal structure
- OSTI Identifier:
- 1193782
- DOI:
- https://doi.org/10.17188/1193782
Citation Formats
Materials Data on CaAs3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193782.
Materials Data on CaAs3 by Materials Project. United States. doi:https://doi.org/10.17188/1193782
2020.
"Materials Data on CaAs3 by Materials Project". United States. doi:https://doi.org/10.17188/1193782. https://www.osti.gov/servlets/purl/1193782. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1193782,
title = {Materials Data on CaAs3 by Materials Project},
abstractNote = {CaAs3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight As+0.67- atoms. There are a spread of Ca–As bond distances ranging from 3.02–3.33 Å. There are three inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded to one Ca2+ and three As+0.67- atoms to form distorted AsCaAs3 tetrahedra that share corners with six equivalent AsCa4As2 pentagonal pyramids and corners with five equivalent AsCa3As2 trigonal bipyramids. There are a spread of As–As bond distances ranging from 2.47–2.51 Å. In the second As+0.67- site, As+0.67- is bonded to four equivalent Ca2+ and two As+0.67- atoms to form distorted AsCa4As2 pentagonal pyramids that share corners with four equivalent AsCa4As2 pentagonal pyramids, corners with six equivalent AsCaAs3 tetrahedra, corners with seven equivalent AsCa3As2 trigonal bipyramids, edges with four equivalent AsCa4As2 pentagonal pyramids, and edges with three equivalent AsCa3As2 trigonal bipyramids. The As–As bond length is 2.50 Å. In the third As+0.67- site, As+0.67- is bonded to three equivalent Ca2+ and two As+0.67- atoms to form distorted AsCa3As2 trigonal bipyramids that share corners with seven equivalent AsCa4As2 pentagonal pyramids, corners with five equivalent AsCaAs3 tetrahedra, corners with two equivalent AsCa3As2 trigonal bipyramids, edges with three equivalent AsCa4As2 pentagonal pyramids, and edges with two equivalent AsCa3As2 trigonal bipyramids. The As–As bond length is 2.51 Å.},
doi = {10.17188/1193782},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}