Materials Data on KY(H2N)4 by Materials Project

Dataset · Tue Jul 21 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1291143· OSTI ID:1291143

KY(NH2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. There are a spread of K–N bond distances ranging from 2.90–2.95 Å. There are a spread of K–H bond distances ranging from 2.73–2.89 Å. Y3+ is bonded to six N3- atoms to form edge-sharing YN6 octahedra. There are a spread of Y–N bond distances ranging from 2.37–2.51 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent K1+, one Y3+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Y3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to two equivalent K1+, one Y3+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Y3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one 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: 1291143
• Report Number(s): mp-758742
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-K-N-Y
KY(H2N)4
crystal structure