Materials Data on Ca3AsN by Materials Project
Ca3AsN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four equivalent As3- and two equivalent N3- atoms. There are a spread of Ca–As bond distances ranging from 3.13–3.62 Å. Both Ca–N bond lengths are 2.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to three equivalent As3- and two equivalent N3- atoms. There are a spread of Ca–As bond distances ranging from 3.07–3.42 Å. Both Ca–N bond lengths are 2.41 Å. As3- is bonded in a 10-coordinate geometry to ten Ca2+ atoms. N3- is bonded to six Ca2+ atoms to form corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°.
- 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:
- 1207945
- Report Number(s):
- mp-4192
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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