Materials Data on CoAsS by Materials Project
CoAsS is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent As1- and two equivalent S2- atoms to form corner-sharing CoAs4S2 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are two shorter (2.32 Å) and two longer (2.34 Å) Co–As bond lengths. Both Co–S bond lengths are 2.25 Å. In the second Co3+ site, Co3+ is bonded to two equivalent As1- and four equivalent S2- atoms to form corner-sharing CoAs2S4 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. Both Co–As bond lengths are 2.36 Å. All Co–S bond lengths are 2.35 Å. As1- is bonded in a 4-coordinate geometry to three Co3+ and one As1- atom. The As–As bond length is 2.39 Å. S2- is bonded in a 3-coordinate geometry to three Co3+ atoms.
- 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:
- 1207290
- Report Number(s):
- mp-3699
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on CoAsSe by Materials Project
Materials Data on CoAsS by Materials Project