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Materials Data on Na2(CrSe2)3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1730633· OSTI ID:1730633
Na2(CrSe2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six CrSe6 octahedra, edges with three equivalent NaSe6 octahedra, and edges with six CrSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Na–Se bond lengths are 3.01 Å. There are two inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (2.54 Å) and two longer (2.55 Å) Cr–Se bond lengths. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with six CrSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Cr–Se bond lengths are 2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.33+ atoms to form a mixture of edge and corner-sharing SeNa2Cr3 square pyramids. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.33+ atoms to form a mixture of edge and corner-sharing SeNa2Cr3 square pyramids.
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:
1730633
Report Number(s):
mp-1221432
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Cr-Na-Se
Na2(CrSe2)3
crystal structure