Materials Data on Na2ZnSe2 by Materials Project

Dataset · Fri Jul 14 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1355015· OSTI ID:1355015

Na2ZnSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.53 Å. In the second Na1+ site, Na1+ is bonded to four equivalent Se2- atoms to form distorted NaSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and edges with four equivalent NaSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.94–3.03 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and an edgeedge with one ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.43–2.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and three equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded to six Na1+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeNa6Zn pentagonal bipyramids.

• 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: 1355015
• Report Number(s): mp-1024052
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-Se-Zn
Na2ZnSe2
crystal structure