Materials Data on K2Li(H2N)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683517· OSTI ID:1683517

K2Li(NH2)3 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to four N3- and six H1+ atoms. There are two shorter (2.85 Å) and two longer (2.88 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.75–3.01 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six N3- and twelve H1+ atoms. There are four shorter (3.04 Å) and two longer (3.27 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.97–3.11 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent H1+ atoms. All K–N bond lengths are 2.86 Å. All K–H bond lengths are 3.01 Å. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.04 Å) and two longer (2.09 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three K1+, one Li1+, and two equivalent 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 K1+, one Li1+, and two 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 three K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ 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: 1683517
• Report Number(s): mp-1198663
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-K-Li-N
K2Li(H2N)3
crystal structure