Materials Data on ScI5N3 by Materials Project
ScNI4IN2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four IN2 clusters and four ScNI4 ribbons oriented in the (1, 0, 0) direction. In each IN2 cluster, N1+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.89 Å. I1- is bonded in a water-like geometry to two equivalent N1+ atoms. In each ScNI4 ribbon, Sc2+ is bonded in a 1-coordinate geometry to four I1- atoms. There are a spread of Sc–I bond distances ranging from 2.67–3.01 Å. N1+ is bonded in a distorted water-like geometry to two equivalent I1- atoms. Both N–I bond lengths are 2.15 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Sc2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Sc2+ atom. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Sc2+ and one N1+ atom.
- 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:
- 1704556
- Report Number(s):
- mp-1196338
- Country of Publication:
- United States
- Language:
- English
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