Materials Data on NaYbN4 by Materials Project
NaYbN4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six N1- atoms to form NaN6 octahedra that share corners with two equivalent YbN6 pentagonal pyramids, corners with four equivalent NaN6 pentagonal pyramids, edges with two equivalent YbN6 octahedra, an edgeedge with one NaN6 pentagonal pyramid, and an edgeedge with one YbN6 pentagonal pyramid. There are a spread of Na–N bond distances ranging from 2.44–2.64 Å. In the second Na1+ site, Na1+ is bonded to six N1- atoms to form NaN6 pentagonal pyramids that share corners with four equivalent NaN6 octahedra, an edgeedge with one NaN6 octahedra, edges with two equivalent YbN6 octahedra, and edges with two equivalent YbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of Na–N bond distances ranging from 2.48–2.66 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six N1- atoms to form YbN6 octahedra that share edges with two equivalent NaN6 octahedra, edges with two equivalent NaN6 pentagonal pyramids, and edges with two equivalent YbN6 pentagonal pyramids. There are a spread of Yb–N bond distances ranging from 2.31–2.43 Å. In the second Yb3+ site, Yb3+ is bonded to six N1- atoms to form distorted YbN6 pentagonal pyramids that share corners with two equivalent NaN6 octahedra, an edgeedge with one NaN6 octahedra, edges with two equivalent YbN6 octahedra, and edges with two equivalent NaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.36 Å) and four longer (2.43 Å) Yb–N bond lengths. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded to two Na1+ and two Yb3+ atoms to form a mixture of distorted edge and corner-sharing NNa2Yb2 tetrahedra. In the second N1- site, N1- is bonded in a T-shaped geometry to two Na1+ and one Yb3+ atom. In the third N1- site, N1- is bonded in an L-shaped geometry to two Yb3+ atoms. In the fourth N1- site, N1- is bonded in a 3-coordinate geometry to two Na1+ and one Yb3+ atom.
- 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:
- 1722252
- Report Number(s):
- mp-1196573
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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