Materials Data on Nd5AgSe8 by Materials Project
Nd5AgSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent AgSe8 hexagonal bipyramids, corners with four equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, faces with two equivalent AgSe8 hexagonal bipyramids, and faces with four equivalent NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.97–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.98 Å) and four longer (3.18 Å) Nd–Se bond lengths. Ag1+ is bonded to eight Se2- atoms to form distorted AgSe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids and faces with eight equivalent NdSe8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.31 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ 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:
- 1207200
- Report Number(s):
- mp-36592
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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