Materials Data on LaTaN3 by Materials Project
LaTaN3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of La–N bond distances ranging from 2.49–3.01 Å. Ta5+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Ta–N bond distances ranging from 2.00–2.18 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ta5+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Ta5+, and one N+2.67- atom. The N–N bond length is 1.47 Å.
- 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:
- 1316913
- Report Number(s):
- mp-989620
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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