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Materials Data on Na3AlSe3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1313515· OSTI ID:1313515
Na3AlSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.59 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.91–3.51 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent AlSe4 tetrahedra, edges with two equivalent NaSe6 octahedra, and edges with two equivalent AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Na–Se bond distances ranging from 3.00–3.63 Å. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent NaSe6 octahedra, edges with two equivalent NaSe6 octahedra, and an edgeedge with one AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Al–Se bond distances ranging from 2.37–2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to six Na1+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ 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:
1313515
Report Number(s):
mp-9682
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Al-Na-Se
Na3AlSe3
crystal structure