Materials Data on K3GeH2NO3 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285162· OSTI ID:1285162

K3GeNH2O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.93 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one N3-, two H1+, and four O2- atoms. The K–N bond length is 3.18 Å. There are one shorter (2.78 Å) and one longer (2.89 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.66–2.82 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one N3-, one H1+, and five O2- atoms. The K–N bond length is 2.96 Å. The K–H bond length is 2.83 Å. There are a spread of K–O bond distances ranging from 2.79–3.10 Å. Ge4+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Ge–N bond length is 1.95 Å. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. N3- is bonded in a 2-coordinate geometry to two K1+, one Ge4+, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ge4+ 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: 1285162
• Report Number(s): mp-697540
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-H-K-N-O
K3GeH2NO3
crystal structure