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Title: Materials Data on NaSe by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1191309· OSTI ID:1191309

NaSe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Se1- atoms to form edge-sharing NaSe6 octahedra. All Na–Se bond lengths are 3.09 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent Se1- atoms. All Na–Se bond lengths are 3.00 Å. Se1- is bonded in a 7-coordinate geometry to six Na1+ and one Se1- atom. The Se–Se bond length is 2.48 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:
1191309
Report Number(s):
mp-15668
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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