Materials Data on Na2Li(H2N)3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1272952· OSTI ID:1272952

LiNa2(NH2)3 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. There are two shorter (2.51 Å) and two longer (2.55 Å) Na–N bond lengths. There are two shorter (2.54 Å) and two longer (2.62 Å) Na–H bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted trigonal pyramidal geometry to four equivalent N3- atoms. All Na–N bond lengths are 2.56 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six N3- and eight H1+ atoms. There are two shorter (2.79 Å) and four longer (2.82 Å) Na–N bond lengths. There are four shorter (2.62 Å) and four longer (2.73 Å) Na–H bond lengths. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.00 Å) and two longer (2.06 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to three Na1+, one Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one N3- 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: 1272952
• Report Number(s): mp-604147
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Li-N-Na
Na2Li(H2N)3
crystal structure