Materials Data on Cd3As2 by Materials Project
Cd3As2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.67–2.96 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–3.04 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.56–2.88 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight Cd2+ atoms. In the third As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the fourth As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. In the fifth As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1651511
- Report Number(s):
- mp-1199496
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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