Materials Data on LiNd(PN2)4 by Materials Project
LiNd(PN2)4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.19 Å. Nd3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.67 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) P–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one Nd3+, and two P5+ atoms. In the second N3- site, N3- is bonded to one Li1+, one Nd3+, and two P5+ atoms to form distorted edge-sharing NLiNdP2 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two equivalent P5+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+ and two P5+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1663565
- Report Number(s):
- mp-1195211
- Country of Publication:
- United States
- Language:
- English
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